N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide

C23H18Cl3FN4O2 — CID 67230592

About N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide

N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide (PubChem CID 67230592) has the molecular formula C23H18Cl3FN4O2 and a molecular weight of 507.78 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide
• PubChem CID: 67230592
• Molecular Formula: C23H18Cl3FN4O2
• Molecular Weight: 507.78 g/mol
• Exact Mass: 506.05
• IUPAC Name: N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide
• SMILES: CC(C)Oc1cc2nc(Nc3c(Cl)ccc(Cl)c3F)[nH]c2cc1C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C23H18Cl3FN4O2/c1-11(2)33-19-10-18-17(9-14(19)22(32)28-13-5-3-4-12(24)8-13)29-23(30-18)31-21-16(26)7-6-15(25)20(21)27/h3-11H,1-2H3,(H,28,32)(H2,29,30,31)
• InChIKey: BUDAIDUBUZZRJK-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.78
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide (CID 67230592) is N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide is CC(C)Oc1cc2nc(Nc3c(Cl)ccc(Cl)c3F)[nH]c2cc1C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide?

The InChIKey is BUDAIDUBUZZRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3FN4O2/c1-11(2)33-19-10-18-17(9-14(19)22(32)28-13-5-3-4-12(24)8-13)29-23(30-18)31-21-16(26)7-6-15(25)20(21)27/h3-11H,1-2H3,(H,28,32)(H2,29,30,31).

What are the key properties of N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide?

N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide has a molecular weight of 507.78 g/mol, XLogP of 7.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 67230592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).