benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid

C75H75F6N9O8S3 — CID 158313541

About benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid

benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid (PubChem CID 158313541) has the molecular formula C75H75F6N9O8S3 and a molecular weight of 1440.67 g/mol. Its IUPAC name is benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid
• PubChem CID: 158313541
• Molecular Formula: C75H75F6N9O8S3
• Molecular Weight: 1440.67 g/mol
• Exact Mass: 1439.48
• IUPAC Name: benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid
• SMILES: C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1cccc(N)c1)C(=O)OCc1ccccc1)C(C)(C)C.Cc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN(C(=O)OCc4ccccc4)[C@@H](C)C(C)(C)C)ccc32)c1.O=C(O)c1ccc(C(F)F)s1
• InChI: InChI=1S/C35H36F2N4O3S.C34H35F2N5O3S.C6H4F2O2S/c1-22-10-9-13-26(18-22)41-28-15-14-25(19-27(28)38-33(41)39-32(42)30-17-16-29(45-30)31(36)37)20-40(23(2)35(3,4)5)34(43)44-21-24-11-7-6-8-12-24;1-21(34(2,3)4)40(33(43)44-20-22-9-6-5-7-10-22)19-23-13-14-27-26(17-23)38-32(41(27)25-12-8-11-24(37)18-25)39-31(42)29-16-15-28(45-29)30(35)36;7-5(8)3-1-2-4(11-3)6(9)10/h6-19,23,31H,20-21H2,1-5H3,(H,38,39,42);5-18,21,30H,19-20,37H2,1-4H3,(H,38,39,42);1-2,5H,(H,9,10)/t23-;21-;/m00./s1
• InChIKey: GNYYESVUCIJXOG-DBDXRPEKSA-N
• XLogP: 19.98
• TPSA: 216.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1440.67
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid?

The IUPAC name of benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid (CID 158313541) is benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid.

What is the SMILES notation for benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid?

The canonical SMILES for benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1cccc(N)c1)C(=O)OCc1ccccc1)C(C)(C)C.Cc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN(C(=O)OCc4ccccc4)[C@@H](C)C(C)(C)C)ccc32)c1.O=C(O)c1ccc(C(F)F)s1.

What is the InChIKey of benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid?

The InChIKey is GNYYESVUCIJXOG-DBDXRPEKSA-N. The full InChI is InChI=1S/C35H36F2N4O3S.C34H35F2N5O3S.C6H4F2O2S/c1-22-10-9-13-26(18-22)41-28-15-14-25(19-27(28)38-33(41)39-32(42)30-17-16-29(45-30)31(36)37)20-40(23(2)35(3,4)5)34(43)44-21-24-11-7-6-8-12-24;1-21(34(2,3)4)40(33(43)44-20-22-9-6-5-7-10-22)19-23-13-14-27-26(17-23)38-32(41(27)25-12-8-11-24(37)18-25)39-31(42)29-16-15-28(45-29)30(35)36;7-5(8)3-1-2-4(11-3)6(9)10/h6-19,23,31H,20-21H2,1-5H3,(H,38,39,42);5-18,21,30H,19-20,37H2,1-4H3,(H,38,39,42);1-2,5H,(H,9,10)/t23-;21-;/m00./s1.

What are the key properties of benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid?

benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 1440.67 g/mol, XLogP of 19.98, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 158313541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).