2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid

C29H25F3N4O4 — CID 66579239

IUPAC2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid
SMILESCc1noc(C2(CC(=O)O)C=CC(c3ccccc3)=CC2)c1C(O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C29H25F3N4O4/c1-18-25(26(39)23-17-36(35-33-23)16-19-6-5-9-22(14-19)29(30,31)32)27(40-34-18)28(15-24(37)38)12-10-21(11-13-28)20-7-3-2-4-8-20/h2-12,14,17,26,39H,13,15-16H2,1H3,(H,37,38)
InChIKeySBPKKYNRRZFRCU-UHFFFAOYSA-N
MW550.54 g/mol
LogP5.48
Rot. Bonds8

About 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid

2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid (PubChem CID 66579239) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid
PubChem CID66579239
Molecular FormulaC29H25F3N4O4
Molecular Weight550.54 g/mol
Exact Mass550.18
IUPAC Name2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid
SMILESCc1noc(C2(CC(=O)O)C=CC(c3ccccc3)=CC2)c1C(O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C29H25F3N4O4/c1-18-25(26(39)23-17-36(35-33-23)16-19-6-5-9-22(14-19)29(30,31)32)27(40-34-18)28(15-24(37)38)12-10-21(11-13-28)20-7-3-2-4-8-20/h2-12,14,17,26,39H,13,15-16H2,1H3,(H,37,38)
InChIKeySBPKKYNRRZFRCU-UHFFFAOYSA-N
XLogP5.48
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid?
The IUPAC name of 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid (CID 66579239) is 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid is Cc1noc(C2(CC(=O)O)C=CC(c3ccccc3)=CC2)c1C(O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid?
The InChIKey is SBPKKYNRRZFRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O4/c1-18-25(26(39)23-17-36(35-33-23)16-19-6-5-9-22(14-19)29(30,31)32)27(40-34-18)28(15-24(37)38)12-10-21(11-13-28)20-7-3-2-4-8-20/h2-12,14,17,26,39H,13,15-16H2,1H3,(H,37,38).
What are the key properties of 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid?
2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid has a molecular weight of 550.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid is sourced from PubChem (CID 66579239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).