5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide

C26H22Cl2F3N5O — CID 163267218

About 5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide

5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide (PubChem CID 163267218) has the molecular formula C26H22Cl2F3N5O and a molecular weight of 548.40 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide
• PubChem CID: 163267218
• Molecular Formula: C26H22Cl2F3N5O
• Molecular Weight: 548.40 g/mol
• Exact Mass: 547.12
• IUPAC Name: 5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide
• SMILES: NC(=O)c1cc(-c2ccccc2Cl)n(C2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)n1
• InChI: InChI=1S/C26H22Cl2F3N5O/c27-14-5-10-20-18(11-14)21(13-24(34-20)26(29,30)31)33-15-6-8-16(9-7-15)36-23(12-22(35-36)25(32)37)17-3-1-2-4-19(17)28/h1-5,10-13,15-16H,6-9H2,(H2,32,37)(H,33,34)
• InChIKey: LFDXUNOLMMGVQR-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 85.83 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	548.40
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide?

The IUPAC name of 5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide (CID 163267218) is 5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide.

What is the SMILES notation for 5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide?

The canonical SMILES for 5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide is NC(=O)c1cc(-c2ccccc2Cl)n(C2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)n1.

What is the InChIKey of 5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide?

The InChIKey is LFDXUNOLMMGVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N5O/c27-14-5-10-20-18(11-14)21(13-24(34-20)26(29,30)31)33-15-6-8-16(9-7-15)36-23(12-22(35-36)25(32)37)17-3-1-2-4-19(17)28/h1-5,10-13,15-16H,6-9H2,(H2,32,37)(H,33,34).

What are the key properties of 5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide?

5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide has a molecular weight of 548.40 g/mol, XLogP of 7.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide is sourced from PubChem (CID 163267218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).