3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid

C32H28F8N4O5 — CID 126692297

IUPAC3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid
SMILESCc1nc(N2CC(F)(F)C2)nc(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1-c1cc(C2CC(C(=O)O)C2)ccc1O
InChIInChI=1S/C32H28F8N4O5/c1-14-25(22-9-16(3-4-24(22)45)17-5-19(6-17)27(46)47)23(42-28(41-14)43-12-30(33,34)13-43)11-44-15(2)26(49-29(44)48)18-7-20(31(35,36)37)10-21(8-18)32(38,39)40/h3-4,7-10,15,17,19,26,45H,5-6,11-13H2,1-2H3,(H,46,47)/t15-,17?,19?,26-/m0/s1
InChIKeyMFZRWBLSYCITNC-JYOJBMHLSA-N
MW700.58 g/mol
LogP7.31
Rot. Bonds7

About 3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid

3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid (PubChem CID 126692297) has the molecular formula C32H28F8N4O5 and a molecular weight of 700.58 g/mol. Its IUPAC name is 3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid
PubChem CID126692297
Molecular FormulaC32H28F8N4O5
Molecular Weight700.58 g/mol
Exact Mass700.19
IUPAC Name3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid
SMILESCc1nc(N2CC(F)(F)C2)nc(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1-c1cc(C2CC(C(=O)O)C2)ccc1O
InChIInChI=1S/C32H28F8N4O5/c1-14-25(22-9-16(3-4-24(22)45)17-5-19(6-17)27(46)47)23(42-28(41-14)43-12-30(33,34)13-43)11-44-15(2)26(49-29(44)48)18-7-20(31(35,36)37)10-21(8-18)32(38,39)40/h3-4,7-10,15,17,19,26,45H,5-6,11-13H2,1-2H3,(H,46,47)/t15-,17?,19?,26-/m0/s1
InChIKeyMFZRWBLSYCITNC-JYOJBMHLSA-N
XLogP7.31
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.58
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-[3-[2-(azetidin-1-yl)-4-methyl-6-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclobutane-1-carboxylic acid;3-[3-[2-(3,3-difluoroazetidin-1-yl)-4-methyl-6-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclobutane-1-carboxylic acid;5-[5-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid
CID 159096368
ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 118600414
3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-4-methyl-3-pyridinyl]-4-methoxyphenyl]propanoic acid
CID 56971379
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 118601042
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123672088
4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 118600379
4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 126691725
(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126692058
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(4-hydroxycyclohexyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 24970134
(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126691562
(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopentyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126691935
methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate
CID 88581463

Frequently Asked Questions

What is the IUPAC name of 3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid (CID 126692297) is 3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid is Cc1nc(N2CC(F)(F)C2)nc(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1-c1cc(C2CC(C(=O)O)C2)ccc1O.
What is the InChIKey of 3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid?
The InChIKey is MFZRWBLSYCITNC-JYOJBMHLSA-N. The full InChI is InChI=1S/C32H28F8N4O5/c1-14-25(22-9-16(3-4-24(22)45)17-5-19(6-17)27(46)47)23(42-28(41-14)43-12-30(33,34)13-43)11-44-15(2)26(49-29(44)48)18-7-20(31(35,36)37)10-21(8-18)32(38,39)40/h3-4,7-10,15,17,19,26,45H,5-6,11-13H2,1-2H3,(H,46,47)/t15-,17?,19?,26-/m0/s1.
What are the key properties of 3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid?
3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid has a molecular weight of 700.58 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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)-6-methylpyrimidin-5-yl]-4-hydroxyphenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 126692297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).