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phenyl 6-[6-methoxy-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]-3,4-dihydro-1H-isoquinoline-2-carboxylate

phenyl 6-[6-methoxy-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]-3,4-dihydro-1H-isoquinoline-2-carboxylate

CAS: 913541-47-6

Formula: C31H25F3N2O4

SMILES: COC1=C(C2=CC=C(C=C2)C(F)(F)F)C(=CC=C1)C(=O)NC1=CC2=C(CN(CC2)C(=O)OC2=CC=CC=C2)C=C1

IUPAC: phenyl 6-[6-methoxy-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

InChI: InChI=1S/C31H25F3N2O4/c1-39-27-9-5-8-26(28(27)20-10-13-23(14-11-20)31(32,33)34)29(37)35-24-15-12-22-19-36(17-16-21(22)18-24)30(38)40-25-6-3-2-4-7-25/h2-15,18H,16-17,19H2,1H3,(H,35,37)

Composition: C (68.13%), H (4.61%), F (10.43%), N (5.13%), O (11.71%)

Molar Mass: 546.546

Atom Count: 65

Heavy Atom Count: 40

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 546.176641782
Formal Charge 0
FSP3 0.16
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey AZUIUVJESCFSLJ-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 146.69
Topological Polar Surface Area 67.87
Polarizability 55.43
Ring Count 5
Rotatable Bond Count 7

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