5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid

C21H22ClFN2O2 — CID 14953067

IUPAC5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid
SMILESCC(C)(CCC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O2/c1-21(2,10-9-20(26)27)12-19-24-17-11-16(23)7-8-18(17)25(19)13-14-3-5-15(22)6-4-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,26,27)
InChIKeyJPRTVHFLAMHWIX-UHFFFAOYSA-N
MW388.87 g/mol
LogP5.31
Rot. Bonds7

About 5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid

5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid (PubChem CID 14953067) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is 5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid
PubChem CID14953067
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid
SMILESCC(C)(CCC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O2/c1-21(2,10-9-20(26)27)12-19-24-17-11-16(23)7-8-18(17)25(19)13-14-3-5-15(22)6-4-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,26,27)
InChIKeyJPRTVHFLAMHWIX-UHFFFAOYSA-N
XLogP5.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.87
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid?
The IUPAC name of 5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid (CID 14953067) is 5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid is CC(C)(CCC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid?
The InChIKey is JPRTVHFLAMHWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-21(2,10-9-20(26)27)12-19-24-17-11-16(23)7-8-18(17)25(19)13-14-3-5-15(22)6-4-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,26,27).
What are the key properties of 5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid?
5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid has a molecular weight of 388.87 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 14953067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).