2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide

C31H35F2N3O2S — CID 166689664

About 2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide

2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 166689664) has the molecular formula C31H35F2N3O2S and a molecular weight of 551.70 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide
• PubChem CID: 166689664
• Molecular Formula: C31H35F2N3O2S
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.24
• IUPAC Name: 2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide
• SMILES: C=COc1c(CCC)cccc1CN1c2ccc(C(=O)NCc3ccc(SCC)cc3)cc2NC1C(C)(F)F
• InChI: InChI=1S/C31H35F2N3O2S/c1-5-9-22-10-8-11-24(28(22)38-6-2)20-36-27-17-14-23(18-26(27)35-30(36)31(4,32)33)29(37)34-19-21-12-15-25(16-13-21)39-7-3/h6,8,10-18,30,35H,2,5,7,9,19-20H2,1,3-4H3,(H,34,37)
• InChIKey: QCPBHXYMTPSSGP-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide?

The IUPAC name of 2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide (CID 166689664) is 2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide.

What is the SMILES notation for 2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide?

The canonical SMILES for 2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide is C=COc1c(CCC)cccc1CN1c2ccc(C(=O)NCc3ccc(SCC)cc3)cc2NC1C(C)(F)F.

What is the InChIKey of 2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide?

The InChIKey is QCPBHXYMTPSSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O2S/c1-5-9-22-10-8-11-24(28(22)38-6-2)20-36-27-17-14-23(18-26(27)35-30(36)31(4,32)33)29(37)34-19-21-12-15-25(16-13-21)39-7-3/h6,8,10-18,30,35H,2,5,7,9,19-20H2,1,3-4H3,(H,34,37).

What are the key properties of 2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide?

2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 551.70 g/mol, XLogP of 7.62, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-difluoroethyl)-1-[(2-ethenoxy-3-propylphenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 166689664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).