3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid

C19H15ClF4N2O4 — CID 75446014

IUPAC3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H15ClF4N2O4/c20-13-6-3-11(7-14(13)21)15(8-17(28)29)26-16(27)9-25-18(30)10-1-4-12(5-2-10)19(22,23)24/h1-7,15H,8-9H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyOOECYMGIBKQSPK-UHFFFAOYSA-N
MW446.78 g/mol
LogP3.56
Rot. Bonds7

About 3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid

3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 75446014) has the molecular formula C19H15ClF4N2O4 and a molecular weight of 446.78 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID75446014
Molecular FormulaC19H15ClF4N2O4
Molecular Weight446.78 g/mol
Exact Mass446.07
IUPAC Name3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H15ClF4N2O4/c20-13-6-3-11(7-14(13)21)15(8-17(28)29)26-16(27)9-25-18(30)10-1-4-12(5-2-10)19(22,23)24/h1-7,15H,8-9H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyOOECYMGIBKQSPK-UHFFFAOYSA-N
XLogP3.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.78
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]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-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
CID 120531611
3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid
CID 120688583
(3R)-3-(4-chloro-3-fluorophenyl)-3-(furan-3-carbonylamino)propanoic acid
CID 97337496
(3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid
CID 97259466
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752
4-acetyl-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 99699618
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-methylbenzamide
CID 113000065
3,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496972
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 138733242
N-[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]-4-fluoro-3-methylbenzamide
CID 59689109
3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745323
4-chloro-3-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103876622

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (CID 75446014) is 3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is OOECYMGIBKQSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N2O4/c20-13-6-3-11(7-14(13)21)15(8-17(28)29)26-16(27)9-25-18(30)10-1-4-12(5-2-10)19(22,23)24/h1-7,15H,8-9H2,(H,25,30)(H,26,27)(H,28,29).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 446.78 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 75446014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).