3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid

C28H27ClF3NO4 — CID 67485215

IUPAC3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(CCc1ccc(C(=O)NCCC(=O)O)cc1)COc1ccc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C28H27ClF3NO4/c1-18(2-3-19-4-6-21(7-5-19)27(36)33-15-14-26(34)35)17-37-23-12-13-24(25(29)16-23)20-8-10-22(11-9-20)28(30,31)32/h4-13,16,18H,2-3,14-15,17H2,1H3,(H,33,36)(H,34,35)
InChIKeyJIDXVPHZNQQFOG-UHFFFAOYSA-N
MW533.97 g/mol
LogP6.88
Rot. Bonds11

About 3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid

3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 67485215) has the molecular formula C28H27ClF3NO4 and a molecular weight of 533.97 g/mol. Its IUPAC name is 3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
PubChem CID67485215
Molecular FormulaC28H27ClF3NO4
Molecular Weight533.97 g/mol
Exact Mass533.16
IUPAC Name3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(CCc1ccc(C(=O)NCCC(=O)O)cc1)COc1ccc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C28H27ClF3NO4/c1-18(2-3-19-4-6-21(7-5-19)27(36)33-15-14-26(34)35)17-37-23-12-13-24(25(29)16-23)20-8-10-22(11-9-20)28(30,31)32/h4-13,16,18H,2-3,14-15,17H2,1H3,(H,33,36)(H,34,35)
InChIKeyJIDXVPHZNQQFOG-UHFFFAOYSA-N
XLogP6.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.97
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 67485313
3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485610
3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid
CID 67485113
3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485342
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate
CID 67486259
3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764
3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224352
3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224443
3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224063
3-[[4-[3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid
CID 67484209
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
CID 59729416

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 67485215) is 3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid is CC(CCc1ccc(C(=O)NCCC(=O)O)cc1)COc1ccc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of 3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is JIDXVPHZNQQFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3NO4/c1-18(2-3-19-4-6-21(7-5-19)27(36)33-15-14-26(34)35)17-37-23-12-13-24(25(29)16-23)20-8-10-22(11-9-20)28(30,31)32/h4-13,16,18H,2-3,14-15,17H2,1H3,(H,33,36)(H,34,35).
What are the key properties of 3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 533.97 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67485215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).