1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide

C27H25ClF3N5O — CID 163229845

About 1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide

1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide (PubChem CID 163229845) has the molecular formula C27H25ClF3N5O and a molecular weight of 527.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide
• PubChem CID: 163229845
• Molecular Formula: C27H25ClF3N5O
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.17
• IUPAC Name: 1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccccc34)C2)cnn1-c1ccc(Cl)cc1
• InChI: InChI=1S/C27H25ClF3N5O/c1-16-22(15-32-36(16)20-11-9-17(28)10-12-20)26(37)34-19-6-4-5-18(13-19)33-24-14-25(27(29,30)31)35-23-8-3-2-7-21(23)24/h2-3,7-12,14-15,18-19H,4-6,13H2,1H3,(H,33,35)(H,34,37)/t18-,19+/m0/s1
• InChIKey: ZIOGVPZPWUKSGQ-RBUKOAKNSA-N
• XLogP: 6.55
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide (CID 163229845) is 1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide is Cc1c(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccccc34)C2)cnn1-c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide?

The InChIKey is ZIOGVPZPWUKSGQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H25ClF3N5O/c1-16-22(15-32-36(16)20-11-9-17(28)10-12-20)26(37)34-19-6-4-5-18(13-19)33-24-14-25(27(29,30)31)35-23-8-3-2-7-21(23)24/h2-3,7-12,14-15,18-19H,4-6,13H2,1H3,(H,33,35)(H,34,37)/t18-,19+/m0/s1.

What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide?

1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 527.98 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 163229845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).