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

C41H39F3N6O — CID 18674306

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-phenylethyl)-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)ccc3n2CCc2ccccc2)cc1
InChIInChI=1S/C41H39F3N6O/c42-41(43,44)35-8-4-7-32(23-35)27-49(26-31-11-9-30(25-45)10-12-31)40(51)34-18-19-37-36(24-34)48-38(50(37)22-21-28-5-2-1-3-6-28)20-15-29-13-16-33(17-14-29)39(46)47/h1-14,16-19,23-24H,15,20-22,25-27,45H2,(H3,46,47)
InChIKeyJTMYXEWWJSMQSO-UHFFFAOYSA-N
MW688.80 g/mol
LogP7.67
Rot. Bonds13

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

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 18674306) has the molecular formula C41H39F3N6O and a molecular weight of 688.80 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID18674306
Molecular FormulaC41H39F3N6O
Molecular Weight688.80 g/mol
Exact Mass688.31
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-phenylethyl)-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)ccc3n2CCc2ccccc2)cc1
InChIInChI=1S/C41H39F3N6O/c42-41(43,44)35-8-4-7-32(23-35)27-49(26-31-11-9-30(25-45)10-12-31)40(51)34-18-19-37-36(24-34)48-38(50(37)22-21-28-5-2-1-3-6-28)20-15-29-13-16-33(17-14-29)39(46)47/h1-14,16-19,23-24H,15,20-22,25-27,45H2,(H3,46,47)
InChIKeyJTMYXEWWJSMQSO-UHFFFAOYSA-N
XLogP7.67
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 18674306) is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-phenylethyl)-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-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-phenylethyl)-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)ccc3n2CCc2ccccc2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is JTMYXEWWJSMQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F3N6O/c42-41(43,44)35-8-4-7-32(23-35)27-49(26-31-11-9-30(25-45)10-12-31)40(51)34-18-19-37-36(24-34)48-38(50(37)22-21-28-5-2-1-3-6-28)20-15-29-13-16-33(17-14-29)39(46)47/h1-14,16-19,23-24H,15,20-22,25-27,45H2,(H3,46,47).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 688.80 g/mol, XLogP of 7.67, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 18674306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).