(3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide

C23H22BrFN4O — CID 93065835

About (3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 93065835) has the molecular formula C23H22BrFN4O and a molecular weight of 469.36 g/mol. Its IUPAC name is (3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 93065835
• Molecular Formula: C23H22BrFN4O
• Molecular Weight: 469.36 g/mol
• Exact Mass: 468.10
• IUPAC Name: (3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: O=C(NCc1ccc(Br)cc1)[C@H]1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1
• InChI: InChI=1S/C23H22BrFN4O/c24-19-7-3-16(4-8-19)14-27-23(30)18-2-1-13-29(15-18)21-11-12-26-22(28-21)17-5-9-20(25)10-6-17/h3-12,18H,1-2,13-15H2,(H,27,30)/t18-/m0/s1
• InChIKey: QHMONNPUDDEMEP-SFHVURJKSA-N
• XLogP: 4.58
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.36
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 93065835) is (3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is O=C(NCc1ccc(Br)cc1)[C@H]1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1.

What is the InChIKey of (3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?

The InChIKey is QHMONNPUDDEMEP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22BrFN4O/c24-19-7-3-16(4-8-19)14-27-23(30)18-2-1-13-29(15-18)21-11-12-26-22(28-21)17-5-9-20(25)10-6-17/h3-12,18H,1-2,13-15H2,(H,27,30)/t18-/m0/s1.

What are the key properties of (3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?

(3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 469.36 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 93065835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).