(3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

C26H20F3N3O2 — CID 92656289

IUPAC(3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C26H20F3N3O2/c1-32-23(20-14-30-21-9-5-4-6-17(20)21)22(18-7-2-3-8-19(18)25(32)34)24(33)31-16-12-10-15(11-13-16)26(27,28)29/h2-14,22-23,30H,1H3,(H,31,33)/t22-,23-/m1/s1
InChIKeyVDXVMQDCICGLDQ-DHIUTWEWSA-N
MW463.46 g/mol
LogP5.74
Rot. Bonds3

About (3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92656289) has the molecular formula C26H20F3N3O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is (3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92656289
Molecular FormulaC26H20F3N3O2
Molecular Weight463.46 g/mol
Exact Mass463.15
IUPAC Name(3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C26H20F3N3O2/c1-32-23(20-14-30-21-9-5-4-6-17(20)21)22(18-7-2-3-8-19(18)25(32)34)24(33)31-16-12-10-15(11-13-16)26(27,28)29/h2-14,22-23,30H,1H3,(H,31,33)/t22-,23-/m1/s1
InChIKeyVDXVMQDCICGLDQ-DHIUTWEWSA-N
XLogP5.74
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

3-(1H-indol-3-yl)-2-methyl-N-(2-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15999642
(3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92654517
N-cyclopentyl-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 5095801
N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 71168950
N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 156601398
(13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92655794
N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143579118
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143579167
3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 87989019
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 45490449
2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 71168881
4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one
CID 143579153

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 92656289) is (3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VDXVMQDCICGLDQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H20F3N3O2/c1-32-23(20-14-30-21-9-5-4-6-17(20)21)22(18-7-2-3-8-19(18)25(32)34)24(33)31-16-12-10-15(11-13-16)26(27,28)29/h2-14,22-23,30H,1H3,(H,31,33)/t22-,23-/m1/s1.
What are the key properties of (3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 463.46 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92656289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).