N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C21H14ClF4N5O2 — CID 146458743

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146458743) has the molecular formula C21H14ClF4N5O2 and a molecular weight of 479.82 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
• PubChem CID: 146458743
• Molecular Formula: C21H14ClF4N5O2
• Molecular Weight: 479.82 g/mol
• Exact Mass: 479.08
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
• SMILES: Cn1c(C(F)F)nc2c(-c3cncnc3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc21
• InChI: InChI=1S/C21H14ClF4N5O2/c1-31-16-7-11(20(32)29-13-2-4-14(5-3-13)33-21(22,25)26)6-15(12-8-27-10-28-9-12)17(16)30-19(31)18(23)24/h2-10,18H,1H3,(H,29,32)
• InChIKey: JETJEHYPJBLXFI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.82
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146458743) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

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

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is Cn1c(C(F)F)nc2c(-c3cncnc3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc21.

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

The InChIKey is JETJEHYPJBLXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N5O2/c1-31-16-7-11(20(32)29-13-2-4-14(5-3-13)33-21(22,25)26)6-15(12-8-27-10-28-9-12)17(16)30-19(31)18(23)24/h2-10,18H,1H3,(H,29,32).

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

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 479.82 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).