N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide

C23H18ClF4N3O2S — CID 158106004

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide (PubChem CID 158106004) has the molecular formula C23H18ClF4N3O2S and a molecular weight of 511.93 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide
• PubChem CID: 158106004
• Molecular Formula: C23H18ClF4N3O2S
• Molecular Weight: 511.93 g/mol
• Exact Mass: 511.07
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide
• SMILES: CC(C)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccsc3)c21
• InChI: InChI=1S/C23H18ClF4N3O2S/c1-12(2)31-19-17(13-7-8-34-11-13)9-14(10-18(19)30-21(31)20(25)26)22(32)29-15-3-5-16(6-4-15)33-23(24,27)28/h3-12,20H,1-2H3,(H,29,32)
• InChIKey: PZBMQHZBKYPIOA-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.93
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide (CID 158106004) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide is CC(C)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccsc3)c21.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide?

The InChIKey is PZBMQHZBKYPIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N3O2S/c1-12(2)31-19-17(13-7-8-34-11-13)9-14(10-18(19)30-21(31)20(25)26)22(32)29-15-3-5-16(6-4-15)33-23(24,27)28/h3-12,20H,1-2H3,(H,29,32).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide has a molecular weight of 511.93 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 158106004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).