3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid

C28H26ClF5N2O4 — CID 146224443

IUPAC3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)C(COc1cc(F)c(-c2ccc(C(F)(F)F)cc2Cl)c(F)c1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H26ClF5N2O4/c1-15(2)24(36-18-6-3-16(4-7-18)27(39)35-10-9-25(37)38)14-40-19-12-22(30)26(23(31)13-19)20-8-5-17(11-21(20)29)28(32,33)34/h3-8,11-13,15,24,36H,9-10,14H2,1-2H3,(H,35,39)(H,37,38)
InChIKeyYCHZUVVOSXZNKG-UHFFFAOYSA-N
MW584.97 g/mol
LogP7.02
Rot. Bonds11

About 3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224443) has the molecular formula C28H26ClF5N2O4 and a molecular weight of 584.97 g/mol. Its IUPAC name is 3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID146224443
Molecular FormulaC28H26ClF5N2O4
Molecular Weight584.97 g/mol
Exact Mass584.15
IUPAC Name3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)C(COc1cc(F)c(-c2ccc(C(F)(F)F)cc2Cl)c(F)c1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H26ClF5N2O4/c1-15(2)24(36-18-6-3-16(4-7-18)27(39)35-10-9-25(37)38)14-40-19-12-22(30)26(23(31)13-19)20-8-5-17(11-21(20)29)28(32,33)34/h3-8,11-13,15,24,36H,9-10,14H2,1-2H3,(H,35,39)(H,37,38)
InChIKeyYCHZUVVOSXZNKG-UHFFFAOYSA-N
XLogP7.02
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224106
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224099
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158149575
3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224063
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 159442431
3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224169
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146225527
3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 135263729
5-[4-[[(2S,3S)-1-[3-fluoro-4-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 152853397
3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485215
3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224457

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146224443) is 3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid is CC(C)C(COc1cc(F)c(-c2ccc(C(F)(F)F)cc2Cl)c(F)c1)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is YCHZUVVOSXZNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF5N2O4/c1-15(2)24(36-18-6-3-16(4-7-18)27(39)35-10-9-25(37)38)14-40-19-12-22(30)26(23(31)13-19)20-8-5-17(11-21(20)29)28(32,33)34/h3-8,11-13,15,24,36H,9-10,14H2,1-2H3,(H,35,39)(H,37,38).
What are the key properties of 3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 584.97 g/mol, XLogP of 7.02, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).