(2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid

C22H21ClF3N3O4 — CID 89267857

IUPAC(2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid
SMILESO=C(COc1cc(C(F)(F)F)nn1C1=CC=CCC1Cl)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C22H21ClF3N3O4/c23-15-8-4-5-9-17(15)29-20(12-18(28-29)22(24,25)26)33-13-19(30)27-16(21(31)32)11-10-14-6-2-1-3-7-14/h1-7,9,12,15-16H,8,10-11,13H2,(H,27,30)(H,31,32)/t15?,16-/m0/s1
InChIKeyYKNMSKWTSFFCIC-LYKKTTPLSA-N
MW483.87 g/mol
LogP3.89
Rot. Bonds9

About (2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid

(2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid (PubChem CID 89267857) has the molecular formula C22H21ClF3N3O4 and a molecular weight of 483.87 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid
PubChem CID89267857
Molecular FormulaC22H21ClF3N3O4
Molecular Weight483.87 g/mol
Exact Mass483.12
IUPAC Name(2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid
SMILESO=C(COc1cc(C(F)(F)F)nn1C1=CC=CCC1Cl)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C22H21ClF3N3O4/c23-15-8-4-5-9-17(15)29-20(12-18(28-29)22(24,25)26)33-13-19(30)27-16(21(31)32)11-10-14-6-2-1-3-7-14/h1-7,9,12,15-16H,8,10-11,13H2,(H,27,30)(H,31,32)/t15?,16-/m0/s1
InChIKeyYKNMSKWTSFFCIC-LYKKTTPLSA-N
XLogP3.89
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic 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

N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 89267855
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(naphthalen-1-ylmethyl)acetamide
CID 57458468
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
CID 10009718
2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide
CID 71094512
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide
CID 57458293
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate
CID 159209652
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(2,6-dimethylphenyl)acetamide
CID 57458370
2-[1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 162556090
[2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone
CID 89267834
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5-methoxy-2-methylphenyl)acetamide
CID 57458246
2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid
CID 57458592
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-pyridin-3-ylacetamide
CID 57458479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid (CID 89267857) is (2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid is O=C(COc1cc(C(F)(F)F)nn1C1=CC=CCC1Cl)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid?
The InChIKey is YKNMSKWTSFFCIC-LYKKTTPLSA-N. The full InChI is InChI=1S/C22H21ClF3N3O4/c23-15-8-4-5-9-17(15)29-20(12-18(28-29)22(24,25)26)33-13-19(30)27-16(21(31)32)11-10-14-6-2-1-3-7-14/h1-7,9,12,15-16H,8,10-11,13H2,(H,27,30)(H,31,32)/t15?,16-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid has a molecular weight of 483.87 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 89267857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).