N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide

C25H23F3N6O3 — CID 174786733

IUPACN-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
SMILESCOCc1nc2c(C(=O)Nc3ccc(CN)cc3)cc(N(N)C(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C25H23F3N6O3/c1-37-13-21-32-20-11-16(34(30)24(36)17-4-2-3-5-19(17)25(26,27)28)10-18(22(20)33-21)23(35)31-15-8-6-14(12-29)7-9-15/h2-11H,12-13,29-30H2,1H3,(H,31,35)(H,32,33)
InChIKeyVXOBRDUSEUONGH-UHFFFAOYSA-N
MW512.49 g/mol
LogP3.96
Rot. Bonds7

About N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide

N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide (PubChem CID 174786733) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
PubChem CID174786733
Molecular FormulaC25H23F3N6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC NameN-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
SMILESCOCc1nc2c(C(=O)Nc3ccc(CN)cc3)cc(N(N)C(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C25H23F3N6O3/c1-37-13-21-32-20-11-16(34(30)24(36)17-4-2-3-5-19(17)25(26,27)28)10-18(22(20)33-21)23(35)31-15-8-6-14(12-29)7-9-15/h2-11H,12-13,29-30H2,1H3,(H,31,35)(H,32,33)
InChIKeyVXOBRDUSEUONGH-UHFFFAOYSA-N
XLogP3.96
TPSA139.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide (CID 174786733) is N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide is COCc1nc2c(C(=O)Nc3ccc(CN)cc3)cc(N(N)C(=O)c3ccccc3C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide?
The InChIKey is VXOBRDUSEUONGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-37-13-21-32-20-11-16(34(30)24(36)17-4-2-3-5-19(17)25(26,27)28)10-18(22(20)33-21)23(35)31-15-8-6-14(12-29)7-9-15/h2-11H,12-13,29-30H2,1H3,(H,31,35)(H,32,33).
What are the key properties of N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide?
N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 174786733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).