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

C29H32F3N3O5 — CID 56602870

IUPAC3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC1(C2CCCCC2)N=C(c2ccc(OC(F)(F)F)cc2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H32F3N3O5/c1-28(22-5-3-2-4-6-22)34-25(20-11-13-23(14-12-20)40-29(30,31)32)27(39)35(28)18-16-19-7-9-21(10-8-19)26(38)33-17-15-24(36)37/h7-14,22H,2-6,15-18H2,1H3,(H,33,38)(H,36,37)
InChIKeyNPKZJMSVHJJDNM-UHFFFAOYSA-N
MW559.59 g/mol
LogP4.96
Rot. Bonds10

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

3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 56602870) has the molecular formula C29H32F3N3O5 and a molecular weight of 559.59 g/mol. Its IUPAC name is 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID56602870
Molecular FormulaC29H32F3N3O5
Molecular Weight559.59 g/mol
Exact Mass559.23
IUPAC Name3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC1(C2CCCCC2)N=C(c2ccc(OC(F)(F)F)cc2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H32F3N3O5/c1-28(22-5-3-2-4-6-22)34-25(20-11-13-23(14-12-20)40-29(30,31)32)27(39)35(28)18-16-19-7-9-21(10-8-19)26(38)33-17-15-24(36)37/h7-14,22H,2-6,15-18H2,1H3,(H,33,38)(H,36,37)
InChIKeyNPKZJMSVHJJDNM-UHFFFAOYSA-N
XLogP4.96
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 56602870) is 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid is CC1(C2CCCCC2)N=C(c2ccc(OC(F)(F)F)cc2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is NPKZJMSVHJJDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O5/c1-28(22-5-3-2-4-6-22)34-25(20-11-13-23(14-12-20)40-29(30,31)32)27(39)35(28)18-16-19-7-9-21(10-8-19)26(38)33-17-15-24(36)37/h7-14,22H,2-6,15-18H2,1H3,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 559.59 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[2-cyclohexyl-2-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 56602870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).