4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

C26H23F3N2O4 — CID 23402766

IUPAC4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESCc1nc(CCOc2ccc(Cc3cn(-c4ccc(C(F)(F)F)cc4)cc3C(=O)O)cc2)c(C)o1
InChIInChI=1S/C26H23F3N2O4/c1-16-24(30-17(2)35-16)11-12-34-22-9-3-18(4-10-22)13-19-14-31(15-23(19)25(32)33)21-7-5-20(6-8-21)26(27,28)29/h3-10,14-15H,11-13H2,1-2H3,(H,32,33)
InChIKeyAVGMSIJTIILQGF-UHFFFAOYSA-N
MW484.47 g/mol
LogP6.01
Rot. Bonds8

About 4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (PubChem CID 23402766) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is 4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
PubChem CID23402766
Molecular FormulaC26H23F3N2O4
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESCc1nc(CCOc2ccc(Cc3cn(-c4ccc(C(F)(F)F)cc4)cc3C(=O)O)cc2)c(C)o1
InChIInChI=1S/C26H23F3N2O4/c1-16-24(30-17(2)35-16)11-12-34-22-9-3-18(4-10-22)13-19-14-31(15-23(19)25(32)33)21-7-5-20(6-8-21)26(27,28)29/h3-10,14-15H,11-13H2,1-2H3,(H,32,33)
InChIKeyAVGMSIJTIILQGF-UHFFFAOYSA-N
XLogP6.01
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

PD-0333941
CID 10134976
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-pyrrol-1-yl-propionic acid
CID 9866595
(2s)-3-{4-[3-(5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)propyl]phenyl}-2-(1h-Pyrrol-1-Yl)propanoic Acid
CID 24963031
Phenylpropanoic acid derivative, 40
CID 25014794
Phenylpropanoic acid derivative, 28
CID 44263416
Phenylpropanoic acid derivative, 66
CID 44263426
(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10346786
3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid
CID 21700407
3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-4-carbonyl)anilino]propanoic acid
CID 21700419
Phenylpropanoic acid derivative, 75
CID 44263428
(3R,4S)-1-ethoxycarbonyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 9982519
(3R,4S)-1-ethoxycarbonyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 10005877

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (CID 23402766) is 4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is Cc1nc(CCOc2ccc(Cc3cn(-c4ccc(C(F)(F)F)cc4)cc3C(=O)O)cc2)c(C)o1.
What is the InChIKey of 4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is AVGMSIJTIILQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c1-16-24(30-17(2)35-16)11-12-34-22-9-3-18(4-10-22)13-19-14-31(15-23(19)25(32)33)21-7-5-20(6-8-21)26(27,28)29/h3-10,14-15H,11-13H2,1-2H3,(H,32,33).
What are the key properties of 4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 484.47 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 23402766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).