N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C27H22F2N2O2S — CID 5294816

IUPACN-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(F)c2)C(c2ccc(F)cc2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C27H22F2N2O2S/c1-15-24(27(33)31-20-5-2-4-19(29)14-20)25(16-7-9-18(28)10-8-16)26-21(30-15)12-17(13-22(26)32)23-6-3-11-34-23/h2-11,14,17,25,30H,12-13H2,1H3,(H,31,33)
InChIKeyVIPWXHSVMUEEEL-UHFFFAOYSA-N
MW476.55 g/mol
LogP6.03
Rot. Bonds4

About N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 5294816) has the molecular formula C27H22F2N2O2S and a molecular weight of 476.55 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID5294816
Molecular FormulaC27H22F2N2O2S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC NameN-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(F)c2)C(c2ccc(F)cc2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C27H22F2N2O2S/c1-15-24(27(33)31-20-5-2-4-19(29)14-20)25(16-7-9-18(28)10-8-16)26-21(30-15)12-17(13-22(26)32)23-6-3-11-34-23/h2-11,14,17,25,30H,12-13H2,1H3,(H,31,33)
InChIKeyVIPWXHSVMUEEEL-UHFFFAOYSA-N
XLogP6.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,7R)-N-(3-fluorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1340064
N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23861321
N-(4-fluorophenyl)-2-methyl-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 4919835
(4R,7S)-4-[4-(dimethylamino)phenyl]-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1024219
cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043946
(4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230681
(4S,7S)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1024340
methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073336
N-(3-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2901931
N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2901464
4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
CID 69459979
N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2902159

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 5294816) is N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2cccc(F)c2)C(c2ccc(F)cc2)C2=C(CC(c3cccs3)CC2=O)N1.
What is the InChIKey of N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is VIPWXHSVMUEEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O2S/c1-15-24(27(33)31-20-5-2-4-19(29)14-20)25(16-7-9-18(28)10-8-16)26-21(30-15)12-17(13-22(26)32)23-6-3-11-34-23/h2-11,14,17,25,30H,12-13H2,1H3,(H,31,33).
What are the key properties of N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 5294816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).