N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

C38H35F3N6OS — CID 70032299

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4cccc(C(F)(F)F)c4)ccc3n2Cc2cccs2)cc1
InChIInChI=1S/C38H35F3N6OS/c39-38(40,41)31-4-1-3-28(19-31)23-46(22-27-8-6-26(21-42)7-9-27)37(48)30-15-16-34-33(20-30)45-35(47(34)24-32-5-2-18-49-32)17-12-25-10-13-29(14-11-25)36(43)44/h1-11,13-16,18-20H,12,17,21-24,42H2,(H3,43,44)
InChIKeyUODQWEAHKBWYAO-UHFFFAOYSA-N
MW680.80 g/mol
LogP7.54
Rot. Bonds12

About N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 70032299) has the molecular formula C38H35F3N6OS and a molecular weight of 680.80 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID70032299
Molecular FormulaC38H35F3N6OS
Molecular Weight680.80 g/mol
Exact Mass680.25
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4cccc(C(F)(F)F)c4)ccc3n2Cc2cccs2)cc1
InChIInChI=1S/C38H35F3N6OS/c39-38(40,41)31-4-1-3-28(19-31)23-46(22-27-8-6-26(21-42)7-9-27)37(48)30-15-16-34-33(20-30)45-35(47(34)24-32-5-2-18-49-32)17-12-25-10-13-29(14-11-25)36(43)44/h1-11,13-16,18-20H,12,17,21-24,42H2,(H3,43,44)
InChIKeyUODQWEAHKBWYAO-UHFFFAOYSA-N
XLogP7.54
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.80
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide 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-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 70032299) is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4cccc(C(F)(F)F)c4)ccc3n2Cc2cccs2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is UODQWEAHKBWYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N6OS/c39-38(40,41)31-4-1-3-28(19-31)23-46(22-27-8-6-26(21-42)7-9-27)37(48)30-15-16-34-33(20-30)45-35(47(34)24-32-5-2-18-49-32)17-12-25-10-13-29(14-11-25)36(43)44/h1-11,13-16,18-20H,12,17,21-24,42H2,(H3,43,44).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 680.80 g/mol, XLogP of 7.54, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 70032299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).