2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

C31H39FN2O3 — CID 19740028

IUPAC2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CCc1c(CF)n(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H39FN2O3/c1-22(2)12-17-28-29(20-32)33(19-18-23-8-4-3-5-9-23)31(37)34(28)21-24-13-15-25(16-14-24)26-10-6-7-11-27(26)30(35)36/h6-7,10-11,13-16,22-23H,3-5,8-9,12,17-21H2,1-2H3,(H,35,36)
InChIKeyHSRAQKMVUDHWJA-UHFFFAOYSA-N
MW506.66 g/mol
LogP7.09
Rot. Bonds11

About 2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19740028) has the molecular formula C31H39FN2O3 and a molecular weight of 506.66 g/mol. Its IUPAC name is 2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19740028
Molecular FormulaC31H39FN2O3
Molecular Weight506.66 g/mol
Exact Mass506.29
IUPAC Name2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CCc1c(CF)n(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H39FN2O3/c1-22(2)12-17-28-29(20-32)33(19-18-23-8-4-3-5-9-23)31(37)34(28)21-24-13-15-25(16-14-24)26-10-6-7-11-27(26)30(35)36/h6-7,10-11,13-16,22-23H,3-5,8-9,12,17-21H2,1-2H3,(H,35,36)
InChIKeyHSRAQKMVUDHWJA-UHFFFAOYSA-N
XLogP7.09
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19740028) is 2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CC(C)CCc1c(CF)n(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is HSRAQKMVUDHWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O3/c1-22(2)12-17-28-29(20-32)33(19-18-23-8-4-3-5-9-23)31(37)34(28)21-24-13-15-25(16-14-24)26-10-6-7-11-27(26)30(35)36/h6-7,10-11,13-16,22-23H,3-5,8-9,12,17-21H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 506.66 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2-cyclohexylethyl)-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).