2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide

C32H31BrN4O2 — CID 3255178

IUPAC2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2cccnc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C32H31BrN4O2/c33-27-10-8-26(9-11-27)31(38)36-28-12-13-30(29(20-28)32(39)35-22-25-7-4-16-34-21-25)37-17-14-24(15-18-37)19-23-5-2-1-3-6-23/h1-13,16,20-21,24H,14-15,17-19,22H2,(H,35,39)(H,36,38)
InChIKeyGPXIERJIVCMDBB-UHFFFAOYSA-N
MW583.53 g/mol
LogP6.49
Rot. Bonds8

About 2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 3255178) has the molecular formula C32H31BrN4O2 and a molecular weight of 583.53 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID3255178
Molecular FormulaC32H31BrN4O2
Molecular Weight583.53 g/mol
Exact Mass582.16
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2cccnc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C32H31BrN4O2/c33-27-10-8-26(9-11-27)31(38)36-28-12-13-30(29(20-28)32(39)35-22-25-7-4-16-34-21-25)37-17-14-24(15-18-37)19-23-5-2-1-3-6-23/h1-13,16,20-21,24H,14-15,17-19,22H2,(H,35,39)(H,36,38)
InChIKeyGPXIERJIVCMDBB-UHFFFAOYSA-N
XLogP6.49
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.53
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-5-[(4-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 1054200
N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
CID 42762477
2-(4-benzylpiperidin-1-yl)-5-(2-methylpropanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 1054199
2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42663025
2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42663026
2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 4018849
2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 4266773
N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 42753268
5-benzamido-2-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 24717040
2-piperidin-1-yl-N-(pyridin-3-ylmethyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42755646
5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 42762459
5-[(3,5-dichlorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055057

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide (CID 3255178) is 2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2cccnc2)c1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is GPXIERJIVCMDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrN4O2/c33-27-10-8-26(9-11-27)31(38)36-28-12-13-30(29(20-28)32(39)35-22-25-7-4-16-34-21-25)37-17-14-24(15-18-37)19-23-5-2-1-3-6-23/h1-13,16,20-21,24H,14-15,17-19,22H2,(H,35,39)(H,36,38).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide?
2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 583.53 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 3255178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).