(3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide

C24H32FN5O — CID 95085821

About (3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide

(3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 95085821) has the molecular formula C24H32FN5O and a molecular weight of 425.55 g/mol. Its IUPAC name is (3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
• PubChem CID: 95085821
• Molecular Formula: C24H32FN5O
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.26
• IUPAC Name: (3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
• SMILES: O=C(NCCN1CCCCCC1)[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1
• InChI: InChI=1S/C24H32FN5O/c25-22-9-5-7-19(15-22)21-16-27-24(28-17-21)30-13-6-8-20(18-30)23(31)26-10-14-29-11-3-1-2-4-12-29/h5,7,9,15-17,20H,1-4,6,8,10-14,18H2,(H,26,31)/t20-/m1/s1
• InChIKey: KWOXWHVKAVSGOJ-HXUWFJFHSA-N
• XLogP: 3.49
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (CID 95085821) is (3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is O=C(NCCN1CCCCCC1)[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1.

What is the InChIKey of (3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?

The InChIKey is KWOXWHVKAVSGOJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H32FN5O/c25-22-9-5-7-19(15-22)21-16-27-24(28-17-21)30-13-6-8-20(18-30)23(31)26-10-14-29-11-3-1-2-4-12-29/h5,7,9,15-17,20H,1-4,6,8,10-14,18H2,(H,26,31)/t20-/m1/s1.

What are the key properties of (3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?

(3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95085821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).