1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H23F11N6O5 — CID 126692240

IUPAC1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C32H23F11N6O5/c1-14-24(15-5-16(30(35,36)37)7-17(6-15)31(38,39)40)54-28(52)48(14)11-22-20(9-44-27(46-22)47-12-29(33,34)13-47)19-8-18(3-4-23(19)53-2)49-25(32(41,42)43)21(10-45-49)26(50)51/h3-10,14,24H,11-13H2,1-2H3,(H,50,51)
InChIKeyWUEZRZLTIQSPQU-UHFFFAOYSA-N
MW780.55 g/mol
LogP7.63
Rot. Bonds8

About 1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 126692240) has the molecular formula C32H23F11N6O5 and a molecular weight of 780.55 g/mol. Its IUPAC name is 1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID126692240
Molecular FormulaC32H23F11N6O5
Molecular Weight780.55 g/mol
Exact Mass780.16
IUPAC Name1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C32H23F11N6O5/c1-14-24(15-5-16(30(35,36)37)7-17(6-15)31(38,39)40)54-28(52)48(14)11-22-20(9-44-27(46-22)47-12-29(33,34)13-47)19-8-18(3-4-23(19)53-2)49-25(32(41,42)43)21(10-45-49)26(50)51/h3-10,14,24H,11-13H2,1-2H3,(H,50,51)
InChIKeyWUEZRZLTIQSPQU-UHFFFAOYSA-N
XLogP7.63
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.55
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic 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 1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 126692240) is 1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.
What is the InChIKey of 1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is WUEZRZLTIQSPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F11N6O5/c1-14-24(15-5-16(30(35,36)37)7-17(6-15)31(38,39)40)54-28(52)48(14)11-22-20(9-44-27(46-22)47-12-29(33,34)13-47)19-8-18(3-4-23(19)53-2)49-25(32(41,42)43)21(10-45-49)26(50)51/h3-10,14,24H,11-13H2,1-2H3,(H,50,51).
What are the key properties of 1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 780.55 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 126692240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).