N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C31H33ClF3N5O3 — CID 163199817

About N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 163199817) has the molecular formula C31H33ClF3N5O3 and a molecular weight of 616.08 g/mol. Its IUPAC name is N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 163199817
• Molecular Formula: C31H33ClF3N5O3
• Molecular Weight: 616.08 g/mol
• Exact Mass: 615.22
• IUPAC Name: N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: CN1CCN(c2ccc(-c3cc(C(=O)NC4CCCCC4)ccc3Cl)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
• InChI: InChI=1S/C31H33ClF3N5O3/c1-39-11-13-40(14-12-39)27-10-8-19(16-26(27)38-30(43)23-18-36-28(41)17-24(23)31(33,34)35)22-15-20(7-9-25(22)32)29(42)37-21-5-3-2-4-6-21/h7-10,15-18,21,23H,2-6,11-14H2,1H3,(H,37,42)(H,38,43)
• InChIKey: AHFCMOWZBPOQNG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 94.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.08
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 163199817) is N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cc(C(=O)NC4CCCCC4)ccc3Cl)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The InChIKey is AHFCMOWZBPOQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N5O3/c1-39-11-13-40(14-12-39)27-10-8-19(16-26(27)38-30(43)23-18-36-28(41)17-24(23)31(33,34)35)22-15-20(7-9-25(22)32)29(42)37-21-5-3-2-4-6-21/h7-10,15-18,21,23H,2-6,11-14H2,1H3,(H,37,42)(H,38,43).

What are the key properties of N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 616.08 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 163199817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).