(4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C31H25F3N2O4 — CID 98128274

IUPAC(4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C31H25F3N2O4/c1-17-27(30(38)36-22-10-6-5-9-21(22)31(32,33)34)28(19-11-12-25-26(15-19)40-16-39-25)29-23(35-17)13-20(14-24(29)37)18-7-3-2-4-8-18/h2-12,15,20,28,35H,13-14,16H2,1H3,(H,36,38)/t20-,28+/m1/s1
InChIKeyLUTDFLPQEBAUSJ-NGOKVRLYSA-N
MW546.55 g/mol
LogP6.43
Rot. Bonds4

About (4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 98128274) has the molecular formula C31H25F3N2O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is (4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID98128274
Molecular FormulaC31H25F3N2O4
Molecular Weight546.55 g/mol
Exact Mass546.18
IUPAC Name(4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C31H25F3N2O4/c1-17-27(30(38)36-22-10-6-5-9-21(22)31(32,33)34)28(19-11-12-25-26(15-19)40-16-39-25)29-23(35-17)13-20(14-24(29)37)18-7-3-2-4-8-18/h2-12,15,20,28,35H,13-14,16H2,1H3,(H,36,38)/t20-,28+/m1/s1
InChIKeyLUTDFLPQEBAUSJ-NGOKVRLYSA-N
XLogP6.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 94850106
(4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 98127706
methyl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098445
methyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098448
4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23861238
benzyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117587
(4R,7R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023824
cyclopentyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123344
2-methylpropyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007514
(4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023852
(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1349502
4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2894692

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 98128274) is (4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1.
What is the InChIKey of (4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is LUTDFLPQEBAUSJ-NGOKVRLYSA-N. The full InChI is InChI=1S/C31H25F3N2O4/c1-17-27(30(38)36-22-10-6-5-9-21(22)31(32,33)34)28(19-11-12-25-26(15-19)40-16-39-25)29-23(35-17)13-20(14-24(29)37)18-7-3-2-4-8-18/h2-12,15,20,28,35H,13-14,16H2,1H3,(H,36,38)/t20-,28+/m1/s1.
What are the key properties of (4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 98128274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).