N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide

C29H26ClF3N4O — CID 164787028

About N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide (PubChem CID 164787028) has the molecular formula C29H26ClF3N4O and a molecular weight of 539.00 g/mol. Its IUPAC name is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide
• PubChem CID: 164787028
• Molecular Formula: C29H26ClF3N4O
• Molecular Weight: 539.00 g/mol
• Exact Mass: 538.17
• IUPAC Name: N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide
• SMILES: Cc1cccc(-c2cnccc2C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)c1
• InChI: InChI=1S/C29H26ClF3N4O/c1-17-3-2-4-18(13-17)24-16-34-12-11-22(24)28(38)36-21-8-6-20(7-9-21)35-26-15-27(29(31,32)33)37-25-10-5-19(30)14-23(25)26/h2-5,10-16,20-21H,6-9H2,1H3,(H,35,37)(H,36,38)
• InChIKey: DEQBYWCQVFDLCO-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.00
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide?

The IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide (CID 164787028) is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide?

The canonical SMILES for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide is Cc1cccc(-c2cnccc2C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)c1.

What is the InChIKey of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide?

The InChIKey is DEQBYWCQVFDLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O/c1-17-3-2-4-18(13-17)24-16-34-12-11-22(24)28(38)36-21-8-6-20(7-9-21)35-26-15-27(29(31,32)33)37-25-10-5-19(30)14-23(25)26/h2-5,10-16,20-21H,6-9H2,1H3,(H,35,37)(H,36,38).

What are the key properties of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide?

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide has a molecular weight of 539.00 g/mol, XLogP of 7.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 164787028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).