2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid

C21H23F3N2O5 — CID 118176832

IUPAC2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CCCCC2)N(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H23F3N2O5/c22-21(23,24)14-6-4-13(5-7-14)12-26-19(31)17(18(30)25-11-16(28)29)15(27)10-20(26)8-2-1-3-9-20/h4-7,27H,1-3,8-12H2,(H,25,30)(H,28,29)
InChIKeySLYYFANTYYQGFG-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.15
Rot. Bonds5

About 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid (PubChem CID 118176832) has the molecular formula C21H23F3N2O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
PubChem CID118176832
Molecular FormulaC21H23F3N2O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CCCCC2)N(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H23F3N2O5/c22-21(23,24)14-6-4-13(5-7-14)12-26-19(31)17(18(30)25-11-16(28)29)15(27)10-20(26)8-2-1-3-9-20/h4-7,27H,1-3,8-12H2,(H,25,30)(H,28,29)
InChIKeySLYYFANTYYQGFG-UHFFFAOYSA-N
XLogP3.15
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic 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

S-777469
CID 57331749
1-[[1-[(4-Fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 67519772
1-[[5-Ethyl-1-[(4-fluorophenyl)methyl]-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 69475608
2-[[4-Hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonyl]amino]acetic acid
CID 118978308
2-[[4-Hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]acetic acid
CID 118978321
2-[[4-Hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118113294
2-[[4-Hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
CID 118176775
2-[[8-Hydroxy-6-oxo-5-[(4-phenylphenyl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176780
2-[[4-Hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176782
2-[[4-Hydroxy-2-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176787
2-[[4-Hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176791
2-[[4-Hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176811

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid (CID 118176832) is 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CC2(CCCCC2)N(Cc2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid?
The InChIKey is SLYYFANTYYQGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5/c22-21(23,24)14-6-4-13(5-7-14)12-26-19(31)17(18(30)25-11-16(28)29)15(27)10-20(26)8-2-1-3-9-20/h4-7,27H,1-3,8-12H2,(H,25,30)(H,28,29).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid has a molecular weight of 440.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).