N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride

C48H40ClF6N7O5S3 — CID 159251642

About N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride

N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride (PubChem CID 159251642) has the molecular formula C48H40ClF6N7O5S3 and a molecular weight of 1040.53 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride
• PubChem CID: 159251642
• Molecular Formula: C48H40ClF6N7O5S3
• Molecular Weight: 1040.53 g/mol
• Exact Mass: 1039.18
• IUPAC Name: N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride
• SMILES: CCc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1cccc(C)c1.Cl.Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1.O=C(O)c1ccc(C(F)F)s1
• InChI: InChI=1S/C22H19F2N3OS.C20H16F2N4O2S.C6H4F2O2S.ClH/c1-3-14-7-8-17-16(12-14)25-22(27(17)15-6-4-5-13(2)11-15)26-21(28)19-10-9-18(29-19)20(23)24;21-18(22)16-6-7-17(29-16)19(28)25-20-24-14-8-11(10-27)4-5-15(14)26(20)13-3-1-2-12(23)9-13;7-5(8)3-1-2-4(11-3)6(9)10;/h4-12,20H,3H2,1-2H3,(H,25,26,28);1-9,18,27H,10,23H2,(H,24,25,28);1-2,5H,(H,9,10);1H
• InChIKey: HFEZGGKSUIGJHD-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 177.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.53
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride?

The IUPAC name of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride (CID 159251642) is N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride.

What is the SMILES notation for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride?

The canonical SMILES for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride is CCc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1cccc(C)c1.Cl.Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1.O=C(O)c1ccc(C(F)F)s1.

What is the InChIKey of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride?

The InChIKey is HFEZGGKSUIGJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3OS.C20H16F2N4O2S.C6H4F2O2S.ClH/c1-3-14-7-8-17-16(12-14)25-22(27(17)15-6-4-5-13(2)11-15)26-21(28)19-10-9-18(29-19)20(23)24;21-18(22)16-6-7-17(29-16)19(28)25-20-24-14-8-11(10-27)4-5-15(14)26(20)13-3-1-2-12(23)9-13;7-5(8)3-1-2-4(11-3)6(9)10;/h4-12,20H,3H2,1-2H3,(H,25,26,28);1-9,18,27H,10,23H2,(H,24,25,28);1-2,5H,(H,9,10);1H.

What are the key properties of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride?

N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 1040.53 g/mol, XLogP of 13.30, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 159251642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).