3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C29H32F3N3O4 — CID 56602996

IUPAC3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC1(C2CCCCC2)N=C(c2cccc(C(F)(F)F)c2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H32F3N3O4/c1-28(22-7-3-2-4-8-22)34-25(21-6-5-9-23(18-21)29(30,31)32)27(39)35(28)17-15-19-10-12-20(13-11-19)26(38)33-16-14-24(36)37/h5-6,9-13,18,22H,2-4,7-8,14-17H2,1H3,(H,33,38)(H,36,37)
InChIKeyXSTHQWCWYGRMQQ-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.08
Rot. Bonds9

About 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 56602996) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID56602996
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Name3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC1(C2CCCCC2)N=C(c2cccc(C(F)(F)F)c2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H32F3N3O4/c1-28(22-7-3-2-4-8-22)34-25(21-6-5-9-23(18-21)29(30,31)32)27(39)35(28)17-15-19-10-12-20(13-11-19)26(38)33-16-14-24(36)37/h5-6,9-13,18,22H,2-4,7-8,14-17H2,1H3,(H,33,38)(H,36,37)
InChIKeyXSTHQWCWYGRMQQ-UHFFFAOYSA-N
XLogP5.08
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353448
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353027
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 58353564
4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
CID 58353576
3-[[4-[1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]propan-2-yl]benzoyl]amino]propanoic acid
CID 70900259
(2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid
CID 58353811
3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid
CID 76730326
3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353783
sodium 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoate
CID 58354000
4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide
CID 90813263
3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 70900337
3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-3-fluorobenzoyl]amino]propanoic acid;3-fluoro-4-isocyanobenzoic acid;methyl 3-[[4-(aminomethyl)-3-fluorobenzoyl]amino]propanoate;methyl 3-aminopropanoate;methyl 3-[(3-fluoro-4-isocyanobenzoyl)amino]propanoate;molecular hydrogen;hydrochloride
CID 159605452

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 56602996) is 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid is CC1(C2CCCCC2)N=C(c2cccc(C(F)(F)F)c2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is XSTHQWCWYGRMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4/c1-28(22-7-3-2-4-8-22)34-25(21-6-5-9-23(18-21)29(30,31)32)27(39)35(28)17-15-19-10-12-20(13-11-19)26(38)33-16-14-24(36)37/h5-6,9-13,18,22H,2-4,7-8,14-17H2,1H3,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 543.59 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 56602996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).