(4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide

C25H22ClF3N2O3 — CID 7307810

IUPAC(4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
SMILESCOc1ccc([C@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C25H22ClF3N2O3/c1-13-21(24(33)31-19-12-15(25(27,28)29)8-11-17(19)26)22(14-6-9-16(34-2)10-7-14)23-18(30-13)4-3-5-20(23)32/h6-12,21-22H,3-5H2,1-2H3,(H,31,33)/t21?,22-/m1/s1
InChIKeyNFVCHERGMDEGJL-FOIFJWKZSA-N
MW490.91 g/mol
LogP6.19
Rot. Bonds4

About (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide

(4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide (PubChem CID 7307810) has the molecular formula C25H22ClF3N2O3 and a molecular weight of 490.91 g/mol. Its IUPAC name is (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
PubChem CID7307810
Molecular FormulaC25H22ClF3N2O3
Molecular Weight490.91 g/mol
Exact Mass490.13
IUPAC Name(4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
SMILESCOc1ccc([C@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C25H22ClF3N2O3/c1-13-21(24(33)31-19-12-15(25(27,28)29)8-11-17(19)26)22(14-6-9-16(34-2)10-7-14)23-18(30-13)4-3-5-20(23)32/h6-12,21-22H,3-5H2,1-2H3,(H,31,33)/t21?,22-/m1/s1
InChIKeyNFVCHERGMDEGJL-FOIFJWKZSA-N
XLogP6.19
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide with MolForge

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Related Compounds

methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960447
(4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 6970013
methyl (4R)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6936394
(4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848661
(4-methoxyphenyl)methyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089948
(4R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023487
(3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302518
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2,4-dimethoxyanilino)acetamide
CID 109009526
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2900592
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519768
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 124762681

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide?
The IUPAC name of (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide (CID 7307810) is (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide.
What is the SMILES notation for (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide?
The canonical SMILES for (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide is COc1ccc([C@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide?
The InChIKey is NFVCHERGMDEGJL-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H22ClF3N2O3/c1-13-21(24(33)31-19-12-15(25(27,28)29)8-11-17(19)26)22(14-6-9-16(34-2)10-7-14)23-18(30-13)4-3-5-20(23)32/h6-12,21-22H,3-5H2,1-2H3,(H,31,33)/t21?,22-/m1/s1.
What are the key properties of (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide?
(4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide has a molecular weight of 490.91 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide is sourced from PubChem (CID 7307810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).