benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate

C33H39F2N5O3S — CID 123376632

About benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate (PubChem CID 123376632) has the molecular formula C33H39F2N5O3S and a molecular weight of 623.77 g/mol. Its IUPAC name is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate.

Molecular Properties

• Compound Name: benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate
• PubChem CID: 123376632
• Molecular Formula: C33H39F2N5O3S
• Molecular Weight: 623.77 g/mol
• Exact Mass: 623.27
• IUPAC Name: benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate
• SMILES: CC(N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1)C(=O)OCc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C33H39F2N5O3S/c1-21(33(2,3)4)39(32(42)43-20-22-9-6-5-7-10-22)18-23-12-13-26-25(17-23)37-31(40(26)19-24-11-8-16-36-24)38-30(41)28-15-14-27(44-28)29(34)35/h5-7,9-10,12-15,17,21,24,29,36H,8,11,16,18-20H2,1-4H3,(H,37,38,41)
• InChIKey: YQHSAKLFLCHWNF-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.77
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate?

The IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate (CID 123376632) is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate.

What is the SMILES notation for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate?

The canonical SMILES for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate is CC(N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1)C(=O)OCc1ccccc1)C(C)(C)C.

What is the InChIKey of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate?

The InChIKey is YQHSAKLFLCHWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N5O3S/c1-21(33(2,3)4)39(32(42)43-20-22-9-6-5-7-10-22)18-23-12-13-26-25(17-23)37-31(40(26)19-24-11-8-16-36-24)38-30(41)28-15-14-27(44-28)29(34)35/h5-7,9-10,12-15,17,21,24,29,36H,8,11,16,18-20H2,1-4H3,(H,37,38,41).

What are the key properties of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate?

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate has a molecular weight of 623.77 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate is sourced from PubChem (CID 123376632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).