(3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

C25H27FN4O — CID 92609596

About (3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92609596) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is (3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 92609596
• Molecular Formula: C25H27FN4O
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.22
• IUPAC Name: (3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: CNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccccc2F)C1
• InChI: InChI=1S/C25H27FN4O/c1-27-24(31)25(11-6-12-30(17-25)16-20-8-3-5-10-23(20)26)13-19-7-2-4-9-22(19)21-14-28-18-29-15-21/h2-5,7-10,14-15,18H,6,11-13,16-17H2,1H3,(H,27,31)/t25-/m0/s1
• InChIKey: WZFKZVAPNWVTBB-VWLOTQADSA-N
• XLogP: 3.85
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (CID 92609596) is (3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is CNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccccc2F)C1.

What is the InChIKey of (3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is WZFKZVAPNWVTBB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-27-24(31)25(11-6-12-30(17-25)16-20-8-3-5-10-23(20)26)13-19-7-2-4-9-22(19)21-14-28-18-29-15-21/h2-5,7-10,14-15,18H,6,11-13,16-17H2,1H3,(H,27,31)/t25-/m0/s1.

What are the key properties of (3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

(3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92609596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).