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[4-(1-{[(3,5-dichlorophenyl)methoxy]carbonyl}piperidine-4-amido)phenyl]methylphosphonic acid

[4-(1-{[(3,5-dichlorophenyl)methoxy]carbonyl}piperidine-4-amido)phenyl]methylphosphonic acid

CAS: 2225892-70-4

Formula: C21H23Cl2N2O6P

SMILES: OP(O)(=O)CC1=CC=C(NC(=O)C2CCN(CC2)C(=O)OCC2=CC(Cl)=CC(Cl)=C2)C=C1

IUPAC: {[4-(1-{[(3,5-dichlorophenyl)methoxy]carbonyl}piperidine-4-amido)phenyl]methyl}phosphonic acid

InChI: InChI=1S/C21H23Cl2N2O6P/c22-17-9-15(10-18(23)11-17)12-31-21(27)25-7-5-16(6-8-25)20(26)24-19-3-1-14(2-4-19)13-32(28,29)30/h1-4,9-11,16H,5-8,12-13H2,(H,24,26)(H2,28,29,30)

Composition: C (50.32%), H (4.62%), Cl (14.14%), N (5.59%), O (19.15%), P (6.18%)

Molar Mass: 501.3

Atom Count: 55

Heavy Atom Count: 32

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 500.0670789
Formal Charge 0
FSP3 0.33
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 3
InChIKey CYOVYGWNDHLPBF-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 122.62
Topological Polar Surface Area 116.17
Polarizability 46.96
Ring Count 3
Rotatable Bond Count 7

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