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

C30H34FN3O2 — CID 4587534

IUPAC2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C30H34FN3O2/c1-21(2)29(35)33-26-12-13-28(27(19-26)30(36)32-20-24-8-10-25(31)11-9-24)34-16-14-23(15-17-34)18-22-6-4-3-5-7-22/h3-13,19,21,23H,14-18,20H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyFPRDZWPFPNLUDO-UHFFFAOYSA-N
MW487.62 g/mol
LogP5.81
Rot. Bonds8

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

2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide (PubChem CID 4587534) has the molecular formula C30H34FN3O2 and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide
PubChem CID4587534
Molecular FormulaC30H34FN3O2
Molecular Weight487.62 g/mol
Exact Mass487.26
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C30H34FN3O2/c1-21(2)29(35)33-26-12-13-28(27(19-26)30(36)32-20-24-8-10-25(31)11-9-24)34-16-14-23(15-17-34)18-22-6-4-3-5-7-22/h3-13,19,21,23H,14-18,20H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyFPRDZWPFPNLUDO-UHFFFAOYSA-N
XLogP5.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide
CID 42762451
2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide
CID 3978698
2-(4-benzylpiperidin-1-yl)-5-(2-methylpropanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 1054199
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide
CID 42663016
N-benzyl-5-(2-methylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 1065967
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-(2-methylpropanoylamino)benzamide
CID 3313553
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 4687386
N-benzyl-5-[[(2R)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 1064769
2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 92967321
2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 92967322
2-(4-benzylpiperidin-1-yl)-5-[(3-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
CID 5032503
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678175

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide (CID 4587534) is 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide is CC(C)C(=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-(2-methylpropanoylamino)benzamide?
The InChIKey is FPRDZWPFPNLUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O2/c1-21(2)29(35)33-26-12-13-28(27(19-26)30(36)32-20-24-8-10-25(31)11-9-24)34-16-14-23(15-17-34)18-22-6-4-3-5-7-22/h3-13,19,21,23H,14-18,20H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide?
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide has a molecular weight of 487.62 g/mol, XLogP of 5.81, 8 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-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 4587534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).