N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide

C25H31N5O — CID 24792032

IUPACN-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide
SMILESCC(C)Cc1ccc(CN2CCCC(NC(=O)c3cccc(-n4cnnc4)c3)C2)cc1
InChIInChI=1S/C25H31N5O/c1-19(2)13-20-8-10-21(11-9-20)15-29-12-4-6-23(16-29)28-25(31)22-5-3-7-24(14-22)30-17-26-27-18-30/h3,5,7-11,14,17-19,23H,4,6,12-13,15-16H2,1-2H3,(H,28,31)
InChIKeyDDLQSHGVCAUKIP-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.86
Rot. Bonds7

About N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide

N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide (PubChem CID 24792032) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide
PubChem CID24792032
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC NameN-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide
SMILESCC(C)Cc1ccc(CN2CCCC(NC(=O)c3cccc(-n4cnnc4)c3)C2)cc1
InChIInChI=1S/C25H31N5O/c1-19(2)13-20-8-10-21(11-9-20)15-29-12-4-6-23(16-29)28-25(31)22-5-3-7-24(14-22)30-17-26-27-18-30/h3,5,7-11,14,17-19,23H,4,6,12-13,15-16H2,1-2H3,(H,28,31)
InChIKeyDDLQSHGVCAUKIP-UHFFFAOYSA-N
XLogP3.86
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide (CID 24792032) is N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide is CC(C)Cc1ccc(CN2CCCC(NC(=O)c3cccc(-n4cnnc4)c3)C2)cc1.
What is the InChIKey of N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is DDLQSHGVCAUKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-19(2)13-20-8-10-21(11-9-20)15-29-12-4-6-23(16-29)28-25(31)22-5-3-7-24(14-22)30-17-26-27-18-30/h3,5,7-11,14,17-19,23H,4,6,12-13,15-16H2,1-2H3,(H,28,31).
What are the key properties of N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide?
N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 417.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 24792032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).