(3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

C30H29F3N2O3 — CID 92652957

IUPAC(3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C30H29F3N2O3/c1-38-23-16-14-19(15-17-23)27-26(28(36)34-21-9-7-8-20(18-21)30(31,32)33)24-12-5-6-13-25(24)29(37)35(27)22-10-3-2-4-11-22/h5-9,12-18,22,26-27H,2-4,10-11H2,1H3,(H,34,36)/t26-,27-/m1/s1
InChIKeyYQJVTMLPZNUJBQ-KAYWLYCHSA-N
MW522.57 g/mol
LogP6.97
Rot. Bonds5

About (3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92652957) has the molecular formula C30H29F3N2O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is (3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92652957
Molecular FormulaC30H29F3N2O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name(3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C30H29F3N2O3/c1-38-23-16-14-19(15-17-23)27-26(28(36)34-21-9-7-8-20(18-21)30(31,32)33)24-12-5-6-13-25(24)29(37)35(27)22-10-3-2-4-11-22/h5-9,12-18,22,26-27H,2-4,10-11H2,1H3,(H,34,36)/t26-,27-/m1/s1
InChIKeyYQJVTMLPZNUJBQ-KAYWLYCHSA-N
XLogP6.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15997544
2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22334143
methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 15994108
(3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019803
2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113377
(3S,4S)-N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51971115
(3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98177681
(3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92652962
(3R,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850139
(3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850141
(3S,4R)-2-cyclohexyl-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93155356
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51717182

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 92652957) is (3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@@H]2[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of (3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is YQJVTMLPZNUJBQ-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H29F3N2O3/c1-38-23-16-14-19(15-17-23)27-26(28(36)34-21-9-7-8-20(18-21)30(31,32)33)24-12-5-6-13-25(24)29(37)35(27)22-10-3-2-4-11-22/h5-9,12-18,22,26-27H,2-4,10-11H2,1H3,(H,34,36)/t26-,27-/m1/s1.
What are the key properties of (3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92652957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).