(4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone

C31H35F2N3O — CID 92997366

About (4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone

(4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone (PubChem CID 92997366) has the molecular formula C31H35F2N3O and a molecular weight of 503.64 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: (4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone
• PubChem CID: 92997366
• Molecular Formula: C31H35F2N3O
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.27
• IUPAC Name: (4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone
• SMILES: Cc1cc([C@H]2C[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)CN(Cc3ccc(F)cc3)C2)ccc1F
• InChI: InChI=1S/C31H35F2N3O/c1-23-17-26(9-12-30(23)33)27-18-28(22-35(21-27)20-25-7-10-29(32)11-8-25)31(37)36-15-13-34(14-16-36)19-24-5-3-2-4-6-24/h2-12,17,27-28H,13-16,18-22H2,1H3/t27-,28-/m0/s1
• InChIKey: QOWNPVISDLPHGN-NSOVKSMOSA-N
• XLogP: 5.22
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone?

The IUPAC name of (4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone (CID 92997366) is (4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone.

What is the SMILES notation for (4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone?

The canonical SMILES for (4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone is Cc1cc([C@H]2C[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)CN(Cc3ccc(F)cc3)C2)ccc1F.

What is the InChIKey of (4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone?

The InChIKey is QOWNPVISDLPHGN-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H35F2N3O/c1-23-17-26(9-12-30(23)33)27-18-28(22-35(21-27)20-25-7-10-29(32)11-8-25)31(37)36-15-13-34(14-16-36)19-24-5-3-2-4-6-24/h2-12,17,27-28H,13-16,18-22H2,1H3/t27-,28-/m0/s1.

What are the key properties of (4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone?

(4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone has a molecular weight of 503.64 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 92997366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).