3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid

C31H32F3NO4 — CID 11613554

IUPAC3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(OC(CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C31H32F3NO4/c32-31(33,34)26-14-10-23(11-15-26)22-6-8-24(9-7-22)28(20-21-4-2-1-3-5-21)39-27-16-12-25(13-17-27)30(38)35-19-18-29(36)37/h6-17,21,28H,1-5,18-20H2,(H,35,38)(H,36,37)
InChIKeyAEKQXPPKQLKQKN-UHFFFAOYSA-N
MW539.59 g/mol
LogP7.67
Rot. Bonds10

About 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid

3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid (PubChem CID 11613554) has the molecular formula C31H32F3NO4 and a molecular weight of 539.59 g/mol. Its IUPAC name is 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid
PubChem CID11613554
Molecular FormulaC31H32F3NO4
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC Name3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(OC(CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C31H32F3NO4/c32-31(33,34)26-14-10-23(11-15-26)22-6-8-24(9-7-22)28(20-21-4-2-1-3-5-21)39-27-16-12-25(13-17-27)30(38)35-19-18-29(36)37/h6-17,21,28H,1-5,18-20H2,(H,35,38)(H,36,37)
InChIKeyAEKQXPPKQLKQKN-UHFFFAOYSA-N
XLogP7.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Adomeglivant
CID 91933867
Krp-101
CID 9825046
(2s)-2-{4-Butoxy-3-[({[2-Fluoro-4-(Trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic Acid
CID 16220190
(2s)-2-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic Acid
CID 25243830
(2r)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50925432
(2s)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50994601
3-[4-[(2,5-Dimethylphenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11562422
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11620429
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 11752564
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(2-methylphenoxy)methyl]phenyl}propanoic acid
CID 23016737
3-(2-((3-Methyl-1-(4-fluorophenyl)butyl)carbamoyl)-4-phenoxymethylphenyl)propanoic acid
CID 23016797
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(3-fluorophenoxy)methyl]phenyl}propanoic acid
CID 23016850

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid (CID 11613554) is 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(OC(CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid?
The InChIKey is AEKQXPPKQLKQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3NO4/c32-31(33,34)26-14-10-23(11-15-26)22-6-8-24(9-7-22)28(20-21-4-2-1-3-5-21)39-27-16-12-25(13-17-27)30(38)35-19-18-29(36)37/h6-17,21,28H,1-5,18-20H2,(H,35,38)(H,36,37).
What are the key properties of 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid?
3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid has a molecular weight of 539.59 g/mol, XLogP of 7.67, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11613554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).