2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide

C27H32Cl2FN3O3 — CID 175289968

IUPAC2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide
SMILESCCCCCC(C(=O)O)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21.NC(=O)C1CCCCC1
InChIInChI=1S/C20H19Cl2FN2O2.C7H13NO/c1-2-3-4-5-17(20(26)27)25-18-10-14(22)15(23)11-16(18)24-19(25)12-6-8-13(21)9-7-12;8-7(9)6-4-2-1-3-5-6/h6-11,17H,2-5H2,1H3,(H,26,27);6H,1-5H2,(H2,8,9)
InChIKeySJLAGSLUXCONHY-UHFFFAOYSA-N
MW536.48 g/mol
LogP7.41
Rot. Bonds8

About 2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide

2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide (PubChem CID 175289968) has the molecular formula C27H32Cl2FN3O3 and a molecular weight of 536.48 g/mol. Its IUPAC name is 2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide.

Molecular Properties

Compound Name2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide
PubChem CID175289968
Molecular FormulaC27H32Cl2FN3O3
Molecular Weight536.48 g/mol
Exact Mass535.18
IUPAC Name2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide
SMILESCCCCCC(C(=O)O)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21.NC(=O)C1CCCCC1
InChIInChI=1S/C20H19Cl2FN2O2.C7H13NO/c1-2-3-4-5-17(20(26)27)25-18-10-14(22)15(23)11-16(18)24-19(25)12-6-8-13(21)9-7-12;8-7(9)6-4-2-1-3-5-6/h6-11,17H,2-5H2,1H3,(H,26,27);6H,1-5H2,(H2,8,9)
InChIKeySJLAGSLUXCONHY-UHFFFAOYSA-N
XLogP7.41
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide?
The IUPAC name of 2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide (CID 175289968) is 2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide.
What is the SMILES notation for 2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide?
The canonical SMILES for 2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide is CCCCCC(C(=O)O)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21.NC(=O)C1CCCCC1.
What is the InChIKey of 2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide?
The InChIKey is SJLAGSLUXCONHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O2.C7H13NO/c1-2-3-4-5-17(20(26)27)25-18-10-14(22)15(23)11-16(18)24-19(25)12-6-8-13(21)9-7-12;8-7(9)6-4-2-1-3-5-6/h6-11,17H,2-5H2,1H3,(H,26,27);6H,1-5H2,(H2,8,9).
What are the key properties of 2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide?
2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide has a molecular weight of 536.48 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]heptanoic acid;cyclohexanecarboxamide is sourced from PubChem (CID 175289968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).