2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C31H37F3N2O5 — CID 19422653

IUPAC2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC1=NC(C)(CC2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N2O3.C2HF3O2/c1-3-4-14-26-30-29(2,19-21-10-6-5-7-11-21)28(34)31(26)20-22-15-17-23(18-16-22)24-12-8-9-13-25(24)27(32)33;3-2(4,5)1(6)7/h8-9,12-13,15-18,21H,3-7,10-11,14,19-20H2,1-2H3,(H,32,33);(H,6,7)
InChIKeySCYXLZNJTDIELP-UHFFFAOYSA-N
MW574.64 g/mol
LogP7.35
Rot. Bonds9

About 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 19422653) has the molecular formula C31H37F3N2O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID19422653
Molecular FormulaC31H37F3N2O5
Molecular Weight574.64 g/mol
Exact Mass574.27
IUPAC Name2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC1=NC(C)(CC2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N2O3.C2HF3O2/c1-3-4-14-26-30-29(2,19-21-10-6-5-7-11-21)28(34)31(26)20-22-15-17-23(18-16-22)24-12-8-9-13-25(24)27(32)33;3-2(4,5)1(6)7/h8-9,12-13,15-18,21H,3-7,10-11,14,19-20H2,1-2H3,(H,32,33);(H,6,7)
InChIKeySCYXLZNJTDIELP-UHFFFAOYSA-N
XLogP7.35
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Irbesartan Impurity 40
CID 10069786
4''-(1-Benzyl-4-butyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-biphenyl-2-carboxylic acid
CID 10503814
4''-[4-Butyl-1-(4-carboxy-benzyl)-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl]-biphenyl-2-carboxylic acid
CID 10625081
4''-(2-Butyl-4-methyl-6-oxo-6H-pyrimidin-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10714562
4''-[4-Butyl-1-(2-carboxy-benzyl)-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl]-biphenyl-2-carboxylic acid
CID 10767572
2-n-Butyl-3-(2'-carboxybiphen-4-yl)methylpyrimidin-4(3H)-one
CID 10784875
2-[4-[(2-Butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19422640
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid
CID 25188045
2-[4-[(4-Oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44341796
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44342039
2-[[4-Butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
Tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate
CID 15745369

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 19422653) is 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCCC1=NC(C)(CC2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SCYXLZNJTDIELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3.C2HF3O2/c1-3-4-14-26-30-29(2,19-21-10-6-5-7-11-21)28(34)31(26)20-22-15-17-23(18-16-22)24-12-8-9-13-25(24)27(32)33;3-2(4,5)1(6)7/h8-9,12-13,15-18,21H,3-7,10-11,14,19-20H2,1-2H3,(H,32,33);(H,6,7).
What are the key properties of 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 574.64 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19422653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).