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

C52H52F3N7O — CID 18674338

IUPACN-[[4-(aminomethyl)phenyl]methyl]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-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)ccc3n2CC2(c3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C52H52F3N7O/c53-52(54,55)45-13-7-10-41(30-45)35-61(34-40-16-14-38(32-56)15-17-40)50(63)43-23-24-47-46(31-43)59-48(25-20-37-18-21-42(22-19-37)49(57)58)62(47)36-51(44-11-5-2-6-12-44)26-28-60(29-27-51)33-39-8-3-1-4-9-39/h1-19,21-24,30-31H,20,25-29,32-36,56H2,(H3,57,58)
InChIKeyGWILSFWJCYGUAO-UHFFFAOYSA-N
MW848.03 g/mol
LogP9.66
Rot. Bonds15

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

N-[[4-(aminomethyl)phenyl]methyl]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 18674338) has the molecular formula C52H52F3N7O and a molecular weight of 848.03 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID18674338
Molecular FormulaC52H52F3N7O
Molecular Weight848.03 g/mol
Exact Mass847.42
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-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)ccc3n2CC2(c3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C52H52F3N7O/c53-52(54,55)45-13-7-10-41(30-45)35-61(34-40-16-14-38(32-56)15-17-40)50(63)43-23-24-47-46(31-43)59-48(25-20-37-18-21-42(22-19-37)49(57)58)62(47)36-51(44-11-5-2-6-12-44)26-28-60(29-27-51)33-39-8-3-1-4-9-39/h1-19,21-24,30-31H,20,25-29,32-36,56H2,(H3,57,58)
InChIKeyGWILSFWJCYGUAO-UHFFFAOYSA-N
XLogP9.66
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.03
LogP ≤ 59.66
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 18674338) is N-[[4-(aminomethyl)phenyl]methyl]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-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)ccc3n2CC2(c3ccccc3)CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is GWILSFWJCYGUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52F3N7O/c53-52(54,55)45-13-7-10-41(30-45)35-61(34-40-16-14-38(32-56)15-17-40)50(63)43-23-24-47-46(31-43)59-48(25-20-37-18-21-42(22-19-37)49(57)58)62(47)36-51(44-11-5-2-6-12-44)26-28-60(29-27-51)33-39-8-3-1-4-9-39/h1-19,21-24,30-31H,20,25-29,32-36,56H2,(H3,57,58).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 848.03 g/mol, XLogP of 9.66, 15 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]-1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 18674338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).