(4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone

C31H35ClFN3O — CID 92997394

IUPAC(4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone
SMILESCc1cc([C@H]2C[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)CN(Cc3ccccc3Cl)C2)ccc1F
InChIInChI=1S/C31H35ClFN3O/c1-23-17-25(11-12-30(23)33)27-18-28(22-35(21-27)20-26-9-5-6-10-29(26)32)31(37)36-15-13-34(14-16-36)19-24-7-3-2-4-8-24/h2-12,17,27-28H,13-16,18-22H2,1H3/t27-,28-/m0/s1
InChIKeyUXUMWYGVNIKARA-NSOVKSMOSA-N
MW520.09 g/mol
LogP5.74
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone

(4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone (PubChem CID 92997394) has the molecular formula C31H35ClFN3O and a molecular weight of 520.09 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone
PubChem CID92997394
Molecular FormulaC31H35ClFN3O
Molecular Weight520.09 g/mol
Exact Mass519.25
IUPAC Name(4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone
SMILESCc1cc([C@H]2C[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)CN(Cc3ccccc3Cl)C2)ccc1F
InChIInChI=1S/C31H35ClFN3O/c1-23-17-25(11-12-30(23)33)27-18-28(22-35(21-27)20-26-9-5-6-10-29(26)32)31(37)36-15-13-34(14-16-36)19-24-7-3-2-4-8-24/h2-12,17,27-28H,13-16,18-22H2,1H3/t27-,28-/m0/s1
InChIKeyUXUMWYGVNIKARA-NSOVKSMOSA-N
XLogP5.74
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.09
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylpiperazin-1-yl)-[(3S,5R)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 92997366
1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 46067702
1-[4-[1-(cyclopropanecarbonyl)-5-(4-fluoro-3-methylphenyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 42866451
1-[3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone
CID 46065202
1-[(3S,5R)-3-(4-benzylpiperazine-1-carbonyl)-5-(3-methylphenyl)piperidin-1-yl]ethanone
CID 92995292
1-benzyl-5-(4-fluoro-3-methylphenyl)-N-(1-phenylethyl)piperidine-3-carboxamide
CID 42866536
[3-(4-benzylpiperazine-1-carbonyl)-5-phenylpiperidin-1-yl]-cyclopropylmethanone
CID 42865330
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515
(4-benzylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 43922259
[2-(4-chlorophenyl)cyclopropyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294877
5-(4-fluoro-3-methylphenyl)-N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 42866558
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
CID 25362673

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone (CID 92997394) is (4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone is Cc1cc([C@H]2C[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)CN(Cc3ccccc3Cl)C2)ccc1F.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone?
The InChIKey is UXUMWYGVNIKARA-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H35ClFN3O/c1-23-17-25(11-12-30(23)33)27-18-28(22-35(21-27)20-26-9-5-6-10-29(26)32)31(37)36-15-13-34(14-16-36)19-24-7-3-2-4-8-24/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)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone has a molecular weight of 520.09 g/mol, XLogP of 5.74, 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)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone is sourced from PubChem (CID 92997394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).