1-[3-[4-[[(4S,5R)-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 118601063

About 1-[3-[4-[[(4S,5R)-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-[[(4S,5R)-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 118601063) has the molecular formula C32H23F11N6O5 and a molecular weight of 780.55 g/mol. Its IUPAC name is 1-[3-[4-[[(4S,5R)-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 Name: 1-[3-[4-[[(4S,5R)-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: 118601063
• Molecular Formula: C32H23F11N6O5
• Molecular Weight: 780.55 g/mol
• Exact Mass: 780.16
• IUPAC Name: 1-[3-[4-[[(4S,5R)-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
• SMILES: COc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: 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)/t14-,24-/m0/s1
• InChIKey: WUEZRZLTIQSPQU-BSEYFRJRSA-N
• XLogP: 7.63
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.55
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[(4S,5R)-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-[[(4S,5R)-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 118601063) is 1-[3-[4-[[(4S,5R)-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-[[(4S,5R)-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-[[(4S,5R)-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)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of 1-[3-[4-[[(4S,5R)-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-BSEYFRJRSA-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)/t14-,24-/m0/s1.

What are the key properties of 1-[3-[4-[[(4S,5R)-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-[[(4S,5R)-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-[[(4S,5R)-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 118601063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).