2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C23H20ClF4N3O2 — CID 178085571

IUPAC2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESC[C@H]1[C@@H](c2ccc(F)c(Cl)c2)[C@H](c2cc(=O)c3c(C(N)=O)nccc3[nH]2)C[C@@]1(C)C(F)(F)F
InChIInChI=1S/C23H20ClF4N3O2/c1-10-18(11-3-4-14(25)13(24)7-11)12(9-22(10,2)23(26,27)28)16-8-17(32)19-15(31-16)5-6-30-20(19)21(29)33/h3-8,10,12,18H,9H2,1-2H3,(H2,29,33)(H,31,32)/t10-,12-,18-,22+/m0/s1
InChIKeyNFINBFWYAYPYQH-KGQCTFDTSA-N
MW481.88 g/mol
LogP5.29
Rot. Bonds3

About 2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178085571) has the molecular formula C23H20ClF4N3O2 and a molecular weight of 481.88 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID178085571
Molecular FormulaC23H20ClF4N3O2
Molecular Weight481.88 g/mol
Exact Mass481.12
IUPAC Name2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESC[C@H]1[C@@H](c2ccc(F)c(Cl)c2)[C@H](c2cc(=O)c3c(C(N)=O)nccc3[nH]2)C[C@@]1(C)C(F)(F)F
InChIInChI=1S/C23H20ClF4N3O2/c1-10-18(11-3-4-14(25)13(24)7-11)12(9-22(10,2)23(26,27)28)16-8-17(32)19-15(31-16)5-6-30-20(19)21(29)33/h3-8,10,12,18H,9H2,1-2H3,(H2,29,33)(H,31,32)/t10-,12-,18-,22+/m0/s1
InChIKeyNFINBFWYAYPYQH-KGQCTFDTSA-N
XLogP5.29
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.88
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide with MolForge

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Related Compounds

2-[(3S,4R)-2-(3,4-difluoro-2-methoxyphenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085569
2-[(3R,4R,6R)-4-(4-fluoro-3-methoxyphenyl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996364
2-[(3R,4R,6R)-4-(7-fluoro-1,3-dihydro-2-benzofuran-4-yl)-6-methyl-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996390
2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085513
2-[(1S)-3,3-dimethylcyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192684
2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996253
2-(3,3-difluoro-5-methylcyclohexyl)-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193358
2-[(1R,2R,5R)-2-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085739
2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085538
2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193328
2-[(3R,4R,6R)-6-methyl-4-(2-propan-2-yloxyphenyl)-6-(trifluoromethyl)oxan-3-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996376
2-[(2R,3S,4S,5R)-3-(2-cyclopropyl-3,4-difluorophenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996343

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 178085571) is 2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is C[C@H]1[C@@H](c2ccc(F)c(Cl)c2)[C@H](c2cc(=O)c3c(C(N)=O)nccc3[nH]2)C[C@@]1(C)C(F)(F)F.
What is the InChIKey of 2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is NFINBFWYAYPYQH-KGQCTFDTSA-N. The full InChI is InChI=1S/C23H20ClF4N3O2/c1-10-18(11-3-4-14(25)13(24)7-11)12(9-22(10,2)23(26,27)28)16-8-17(32)19-15(31-16)5-6-30-20(19)21(29)33/h3-8,10,12,18H,9H2,1-2H3,(H2,29,33)(H,31,32)/t10-,12-,18-,22+/m0/s1.
What are the key properties of 2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 481.88 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,4R)-2-(3-chloro-4-fluorophenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178085571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).