3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide

C24H29F3N4O3 — CID 42461960

About 3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide

3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide (PubChem CID 42461960) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is 3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide
• PubChem CID: 42461960
• Molecular Formula: C24H29F3N4O3
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.22
• IUPAC Name: 3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide
• SMILES: CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)c1=O
• InChI: InChI=1S/C24H29F3N4O3/c1-23(2,3)30-22(34)17-14-31(15-9-5-4-6-10-15)13-16(19(17)32)21(33)29-20(24(25,26)27)18-11-7-8-12-28-18/h7-8,11-15,20H,4-6,9-10H2,1-3H3,(H,29,33)(H,30,34)/t20-/m0/s1
• InChIKey: FQWIJOSUFHDYKL-FQEVSTJZSA-N
• XLogP: 4.31
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide?

The IUPAC name of 3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide (CID 42461960) is 3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide.

What is the SMILES notation for 3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide?

The canonical SMILES for 3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide is CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)c1=O.

What is the InChIKey of 3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide?

The InChIKey is FQWIJOSUFHDYKL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-23(2,3)30-22(34)17-14-31(15-9-5-4-6-10-15)13-16(19(17)32)21(33)29-20(24(25,26)27)18-11-7-8-12-28-18/h7-8,11-15,20H,4-6,9-10H2,1-3H3,(H,29,33)(H,30,34)/t20-/m0/s1.

What are the key properties of 3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide?

3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide has a molecular weight of 478.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-tert-butyl-1-cyclohexyl-4-oxo-5-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 42461960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).