N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C23H14ClF2N5O4S — CID 175124233

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 175124233) has the molecular formula C23H14ClF2N5O4S and a molecular weight of 529.91 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
• PubChem CID: 175124233
• Molecular Formula: C23H14ClF2N5O4S
• Molecular Weight: 529.91 g/mol
• Exact Mass: 529.04
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1=CS(=O)(=O)C=C1
• InChI: InChI=1S/C23H14ClF2N5O4S/c24-23(25,26)35-18-3-1-16(2-4-18)30-22(32)14-7-19(15-9-27-12-28-10-15)21-20(8-14)29-13-31(21)17-5-6-36(33,34)11-17/h1-13H,(H,30,32)
• InChIKey: UFNHJWACSWEKFV-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 116.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.91
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 175124233) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1=CS(=O)(=O)C=C1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

The InChIKey is UFNHJWACSWEKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF2N5O4S/c24-23(25,26)35-18-3-1-16(2-4-18)30-22(32)14-7-19(15-9-27-12-28-10-15)21-20(8-14)29-13-31(21)17-5-6-36(33,34)11-17/h1-13H,(H,30,32).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 529.91 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 175124233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).