3-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-{[(1R,2R)-1,2-diphenyl-2-(piperidin-1-yl)ethyl]amino}cyclobut-3-ene-1,2-dione

3-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-{[(1R,2R)-1,2-diphenyl-2-(piperidin-1-yl)ethyl]amino}cyclobut-3-ene-1,2-dione

CAS: 1454257-32-9

Formula: C31H27F6N3O2

SMILES: FC(F)(F)C1=CC(=CC(NC2=C(N[C@@H]([C@H](N3CCCCC3)C3=CC=CC=C3)C3=CC=CC=C3)C(=O)C2=O)=C1)C(F)(F)F

IUPAC: 3-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-{[(1R,2R)-1,2-diphenyl-2-(piperidin-1-yl)ethyl]amino}cyclobut-3-ene-1,2-dione

InChI: InChI=1S/C31H27F6N3O2/c32-30(33,34)21-16-22(31(35,36)37)18-23(17-21)38-25-26(29(42)28(25)41)39-24(19-10-4-1-5-11-19)27(20-12-6-2-7-13-20)40-14-8-3-9-15-40/h1-2,4-7,10-13,16-18,24,27,38-39H,3,8-9,14-15H2/t24-,27-/m1/s1

Composition: C (63.37%), H (4.63%), F (19.40%), N (7.15%), O (5.45%)

Molar Mass: 587.566

Atom Count: 69

Heavy Atom Count: 42

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	2
Exact Mass	587.200746099
Formal Charge	0
FSP3	0.29
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	SKVLUTYPDFYXIG-SHQCIBLASA-N
Lipinski's Rule of Five
Molar Refractivity	149.89
Topological Polar Surface Area	61.44
Polarizability	54.1
Ring Count	5
Rotatable Bond Count	10

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