2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide

C22H13Cl2F4N3O2 — CID 11598500

IUPAC2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(NC(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C22H13Cl2F4N3O2/c1-33-13-6-7-19-18(8-13)30-21(22(26,27)28)31(19)12-4-2-11(3-5-12)29-20(32)14-9-17(25)16(24)10-15(14)23/h2-10H,1H3,(H,29,32)
InChIKeyJLXUMJXSSXGGLJ-UHFFFAOYSA-N
MW498.26 g/mol
LogP6.75
Rot. Bonds4

About 2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide

2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide (PubChem CID 11598500) has the molecular formula C22H13Cl2F4N3O2 and a molecular weight of 498.26 g/mol. Its IUPAC name is 2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide
PubChem CID11598500
Molecular FormulaC22H13Cl2F4N3O2
Molecular Weight498.26 g/mol
Exact Mass497.03
IUPAC Name2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(NC(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C22H13Cl2F4N3O2/c1-33-13-6-7-19-18(8-13)30-21(22(26,27)28)31(19)12-4-2-11(3-5-12)29-20(32)14-9-17(25)16(24)10-15(14)23/h2-10H,1H3,(H,29,32)
InChIKeyJLXUMJXSSXGGLJ-UHFFFAOYSA-N
XLogP6.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.26
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide (CID 11598500) is 2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide is COc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(NC(=O)c2cc(F)c(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide?
The InChIKey is JLXUMJXSSXGGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F4N3O2/c1-33-13-6-7-19-18(8-13)30-21(22(26,27)28)31(19)12-4-2-11(3-5-12)29-20(32)14-9-17(25)16(24)10-15(14)23/h2-10H,1H3,(H,29,32).
What are the key properties of 2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide?
2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide has a molecular weight of 498.26 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-fluoro-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 11598500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).