2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide

C28H30F3N3O3S3 — CID 166942589

About 2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide

2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 166942589) has the molecular formula C28H30F3N3O3S3 and a molecular weight of 609.76 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide
• PubChem CID: 166942589
• Molecular Formula: C28H30F3N3O3S3
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.14
• IUPAC Name: 2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide
• SMILES: CCS(S)(S)c1ccc(CNC(=O)c2ccc3c(c2)NC(C(C)(F)F)N3Cc2cccc3c2OC(C)(F)O3)cc1
• InChI: InChI=1S/C28H30F3N3O3S3/c1-4-40(38,39)20-11-8-17(9-12-20)15-32-25(35)18-10-13-22-21(14-18)33-26(27(2,29)30)34(22)16-19-6-5-7-23-24(19)37-28(3,31)36-23/h5-14,26,33,38-39H,4,15-16H2,1-3H3,(H,32,35)
• InChIKey: JRYJFYIMIMCMLM-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 62.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide?

The IUPAC name of 2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide (CID 166942589) is 2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide.

What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide?

The canonical SMILES for 2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide is CCS(S)(S)c1ccc(CNC(=O)c2ccc3c(c2)NC(C(C)(F)F)N3Cc2cccc3c2OC(C)(F)O3)cc1.

What is the InChIKey of 2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide?

The InChIKey is JRYJFYIMIMCMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O3S3/c1-4-40(38,39)20-11-8-17(9-12-20)15-32-25(35)18-10-13-22-21(14-18)33-26(27(2,29)30)34(22)16-19-6-5-7-23-24(19)37-28(3,31)36-23/h5-14,26,33,38-39H,4,15-16H2,1-3H3,(H,32,35).

What are the key properties of 2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide?

2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 609.76 g/mol, XLogP of 7.32, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-difluoroethyl)-N-[[4-[ethyl-bis(sulfanyl)-λ4-sulfanyl]phenyl]methyl]-1-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 166942589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).