N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C24H29F3N4O3 — CID 166774477

About N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 166774477) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 166774477
• Molecular Formula: C24H29F3N4O3
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.22
• IUPAC Name: N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CC1(O)CCC(/N=C/c2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2N)CC1
• InChI: InChI=1S/C24H29F3N4O3/c1-22(2,33)16-12-17(28)14(13-29-15-7-9-23(3,34)10-8-15)11-19(16)31-21(32)18-5-4-6-20(30-18)24(25,26)27/h4-6,11-13,15,33-34H,7-10,28H2,1-3H3,(H,31,32)/b29-13+
• InChIKey: FGQFMNGTEFJZMU-VFLNYLIXSA-N
• XLogP: 4.27
• TPSA: 120.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 166774477) is N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC1(O)CCC(/N=C/c2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2N)CC1.

What is the InChIKey of N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is FGQFMNGTEFJZMU-VFLNYLIXSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-22(2,33)16-12-17(28)14(13-29-15-7-9-23(3,34)10-8-15)11-19(16)31-21(32)18-5-4-6-20(30-18)24(25,26)27/h4-6,11-13,15,33-34H,7-10,28H2,1-3H3,(H,31,32)/b29-13+.

What are the key properties of N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 166774477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).