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

C31H37F3N2O5 — CID 19422628

IUPAC2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC1=NC(CC)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N2O3.C2HF3O2/c1-3-5-15-26-30-29(4-2,23-11-7-6-8-12-23)28(34)31(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)27(32)33;3-2(4,5)1(6)7/h9-10,13-14,16-19,23H,3-8,11-12,15,20H2,1-2H3,(H,32,33);(H,6,7)
InChIKeyIQNMFPCWSVDKGG-UHFFFAOYSA-N
MW574.64 g/mol
LogP7.35
Rot. Bonds9

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

2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 19422628) has the molecular formula C31H37F3N2O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID19422628
Molecular FormulaC31H37F3N2O5
Molecular Weight574.64 g/mol
Exact Mass574.27
IUPAC Name2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC1=NC(CC)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N2O3.C2HF3O2/c1-3-5-15-26-30-29(4-2,23-11-7-6-8-12-23)28(34)31(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)27(32)33;3-2(4,5)1(6)7/h9-10,13-14,16-19,23H,3-8,11-12,15,20H2,1-2H3,(H,32,33);(H,6,7)
InChIKeyIQNMFPCWSVDKGG-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

2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 19422653
2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 57256597
2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741614
5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one
CID 67856958
5-[2-[4-[[(4R)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one
CID 67856955
2-butyl-3-[[4-[2-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 145150164
2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739991
2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 142933033
ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138086
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572242
N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide
CID 89030518
2-[4-[[1-(2-cyclohexylacetyl)-3-octyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91602828

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 19422628) is 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCCC1=NC(CC)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IQNMFPCWSVDKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3.C2HF3O2/c1-3-5-15-26-30-29(4-2,23-11-7-6-8-12-23)28(34)31(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)27(32)33;3-2(4,5)1(6)7/h9-10,13-14,16-19,23H,3-8,11-12,15,20H2,1-2H3,(H,32,33);(H,6,7).
What are the key properties of 2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-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-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19422628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).