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]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H22F12N6O5 — CID 118601079

IUPAC1-[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]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1c(F)cc(-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
InChIInChI=1S/C32H22F12N6O5/c1-13-23(14-3-15(30(36,37)38)5-16(4-14)31(39,40)41)55-28(53)49(13)10-22-19(8-45-27(47-22)48-11-29(34,35)12-48)18-6-17(7-21(33)24(18)54-2)50-25(32(42,43)44)20(9-46-50)26(51)52/h3-9,13,23H,10-12H2,1-2H3,(H,51,52)/t13-,23-/m0/s1
InChIKeyRHXNUMNZCQLYCJ-NPMABZOXSA-N
MW798.54 g/mol
LogP7.77
Rot. Bonds8

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]-5-fluoro-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]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118601079) has the molecular formula C32H22F12N6O5 and a molecular weight of 798.54 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]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[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]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118601079
Molecular FormulaC32H22F12N6O5
Molecular Weight798.54 g/mol
Exact Mass798.15
IUPAC Name1-[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]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1c(F)cc(-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
InChIInChI=1S/C32H22F12N6O5/c1-13-23(14-3-15(30(36,37)38)5-16(4-14)31(39,40)41)55-28(53)49(13)10-22-19(8-45-27(47-22)48-11-29(34,35)12-48)18-6-17(7-21(33)24(18)54-2)50-25(32(42,43)44)20(9-46-50)26(51)52/h3-9,13,23H,10-12H2,1-2H3,(H,51,52)/t13-,23-/m0/s1
InChIKeyRHXNUMNZCQLYCJ-NPMABZOXSA-N
XLogP7.77
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.54
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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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]-5-fluoro-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]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118601079) 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]-5-fluoro-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]-5-fluoro-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]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1c(F)cc(-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]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is RHXNUMNZCQLYCJ-NPMABZOXSA-N. The full InChI is InChI=1S/C32H22F12N6O5/c1-13-23(14-3-15(30(36,37)38)5-16(4-14)31(39,40)41)55-28(53)49(13)10-22-19(8-45-27(47-22)48-11-29(34,35)12-48)18-6-17(7-21(33)24(18)54-2)50-25(32(42,43)44)20(9-46-50)26(51)52/h3-9,13,23H,10-12H2,1-2H3,(H,51,52)/t13-,23-/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]-5-fluoro-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]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 798.54 g/mol, XLogP of 7.77, 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]-5-fluoro-4-methoxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118601079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).