(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

C26H29FN4O2 — CID 92609568

About (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92609568) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 92609568
• Molecular Formula: C26H29FN4O2
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.23
• IUPAC Name: (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: CNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccc(OC)cc2F)C1
• InChI: InChI=1S/C26H29FN4O2/c1-28-25(32)26(13-19-6-3-4-7-23(19)21-14-29-18-30-15-21)10-5-11-31(17-26)16-20-8-9-22(33-2)12-24(20)27/h3-4,6-9,12,14-15,18H,5,10-11,13,16-17H2,1-2H3,(H,28,32)/t26-/m0/s1
• InChIKey: HXOXEGQGJKXJPW-SANMLTNESA-N
• XLogP: 3.86
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (CID 92609568) is (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is CNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccc(OC)cc2F)C1.

What is the InChIKey of (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is HXOXEGQGJKXJPW-SANMLTNESA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-28-25(32)26(13-19-6-3-4-7-23(19)21-14-29-18-30-15-21)10-5-11-31(17-26)16-20-8-9-22(33-2)12-24(20)27/h3-4,6-9,12,14-15,18H,5,10-11,13,16-17H2,1-2H3,(H,28,32)/t26-/m0/s1.

What are the key properties of (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92609568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).