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1-acetyl-N-(3-{4-[(4-carbamoylphenyl)methyl]piperidin-1-yl}propyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

1-acetyl-N-(3-{4-[(4-carbamoylphenyl)methyl]piperidin-1-yl}propyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

CAS: 333994-00-6

Formula: C31H41ClN4O3

SMILES: CC(=O)N1CCC(CC1)C(=O)N(CCCN1CCC(CC2=CC=C(C=C2)C(N)=O)CC1)C1=CC=C(C)C(Cl)=C1

IUPAC: 1-acetyl-N-(3-{4-[(4-carbamoylphenyl)methyl]piperidin-1-yl}propyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

InChI: InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)

Composition: C (67.31%), H (7.47%), Cl (6.41%), N (10.13%), O (8.68%)

Molar Mass: 553.14

Atom Count: 80

Heavy Atom Count: 39

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 552.2867189
Formal Charge 0
FSP3 0.52
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey ASSJTMUEFHUKMJ-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 157.23
Topological Polar Surface Area 86.95
Polarizability 60.09
Ring Count 4
Rotatable Bond Count 9

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Purity LeadTime CAS PacketSize UnitPrice
99.95% <7 Days 333994-00-6 $168.30-$2,356.20$168.30$392.70$561.00$1,683.00$2,356.20
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Molnova Chemicals
Purity LeadTime CAS PacketSize UnitPrice
98% <4 Days 333994-00-6 $237.73-$1,414.14$237.73$338.63$1,011.30$1,414.14
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