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

C37H37F3N6O — CID 18674242

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-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)ccc3n2CC2CC2)cc1
InChIInChI=1S/C37H37F3N6O/c38-37(39,40)31-3-1-2-28(18-31)22-45(21-26-6-4-25(20-41)5-7-26)36(47)30-15-16-33-32(19-30)44-34(46(33)23-27-8-9-27)17-12-24-10-13-29(14-11-24)35(42)43/h1-7,10-11,13-16,18-19,27H,8-9,12,17,20-23,41H2,(H3,42,43)
InChIKeyXPRPSEVAVBLCSP-UHFFFAOYSA-N
MW638.74 g/mol
LogP6.84
Rot. Bonds12

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

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 18674242) has the molecular formula C37H37F3N6O and a molecular weight of 638.74 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID18674242
Molecular FormulaC37H37F3N6O
Molecular Weight638.74 g/mol
Exact Mass638.30
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-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)ccc3n2CC2CC2)cc1
InChIInChI=1S/C37H37F3N6O/c38-37(39,40)31-3-1-2-28(18-31)22-45(21-26-6-4-25(20-41)5-7-26)36(47)30-15-16-33-32(19-30)44-34(46(33)23-27-8-9-27)17-12-24-10-13-29(14-11-24)35(42)43/h1-7,10-11,13-16,18-19,27H,8-9,12,17,20-23,41H2,(H3,42,43)
InChIKeyXPRPSEVAVBLCSP-UHFFFAOYSA-N
XLogP6.84
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 56.84
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-(cyclopropylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 18674242) is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-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)ccc3n2CC2CC2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is XPRPSEVAVBLCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O/c38-37(39,40)31-3-1-2-28(18-31)22-45(21-26-6-4-25(20-41)5-7-26)36(47)30-15-16-33-32(19-30)44-34(46(33)23-27-8-9-27)17-12-24-10-13-29(14-11-24)35(42)43/h1-7,10-11,13-16,18-19,27H,8-9,12,17,20-23,41H2,(H3,42,43).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 638.74 g/mol, XLogP of 6.84, 12 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-(cyclopropylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 18674242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).