2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide

C31H36FN3O2 — CID 42762451

IUPAC2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide
SMILESCC(C)CC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C31H36FN3O2/c1-22(2)18-30(36)34-27-12-13-29(28(20-27)31(37)33-21-25-8-10-26(32)11-9-25)35-16-14-24(15-17-35)19-23-6-4-3-5-7-23/h3-13,20,22,24H,14-19,21H2,1-2H3,(H,33,37)(H,34,36)
InChIKeyKWTUFWNKZGPHRW-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.20
Rot. Bonds9

About 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide

2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide (PubChem CID 42762451) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide
PubChem CID42762451
Molecular FormulaC31H36FN3O2
Molecular Weight501.65 g/mol
Exact Mass501.28
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide
SMILESCC(C)CC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C31H36FN3O2/c1-22(2)18-30(36)34-27-12-13-29(28(20-27)31(37)33-21-25-8-10-26(32)11-9-25)35-16-14-24(15-17-35)19-23-6-4-3-5-7-23/h3-13,20,22,24H,14-19,21H2,1-2H3,(H,33,37)(H,34,36)
InChIKeyKWTUFWNKZGPHRW-UHFFFAOYSA-N
XLogP6.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide
CID 4587534
2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide
CID 3978698
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide
CID 42663016
N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 42678654
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678629
2-(4-benzylpiperidin-1-yl)-5-[(2-methoxyacetyl)amino]-N-(2-methylpropyl)benzamide
CID 1063121
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]-5-(propanoylamino)benzamide
CID 42678071
2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide
CID 1064347
2-(4-benzylpiperidin-1-yl)-5-(2-methylpropanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 1054199
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 42678723
2-(4-benzylpiperidin-1-yl)-5-[(3-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
CID 5032503
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide (CID 42762451) is 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide is CC(C)CC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide?
The InChIKey is KWTUFWNKZGPHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O2/c1-22(2)18-30(36)34-27-12-13-29(28(20-27)31(37)33-21-25-8-10-26(32)11-9-25)35-16-14-24(15-17-35)19-23-6-4-3-5-7-23/h3-13,20,22,24H,14-19,21H2,1-2H3,(H,33,37)(H,34,36).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide?
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide has a molecular weight of 501.65 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide is sourced from PubChem (CID 42762451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).