methyl 4-[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]cyclohexane-1-carboxylate

C35H37F5N4O5 — CID 118600415

IUPACmethyl 4-[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]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CC(F)(F)C4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1
InChIInChI=1S/C35H37F5N4O5/c1-19-11-24(13-25(12-19)35(38,39)40)30-20(2)44(33(46)49-30)16-28-27(15-41-32(42-28)43-17-34(36,37)18-43)26-14-23(9-10-29(26)47-3)21-5-7-22(8-6-21)31(45)48-4/h9-15,20-22,30H,5-8,16-18H2,1-4H3/t20-,21?,22?,30-/m0/s1
InChIKeyTVYZCVLEJOKWSV-HNGMVLSBSA-N
MW688.69 g/mol
LogP7.46
Rot. Bonds8

About methyl 4-[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]cyclohexane-1-carboxylate

methyl 4-[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]cyclohexane-1-carboxylate (PubChem CID 118600415) has the molecular formula C35H37F5N4O5 and a molecular weight of 688.69 g/mol. Its IUPAC name is methyl 4-[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]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[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]cyclohexane-1-carboxylate
PubChem CID118600415
Molecular FormulaC35H37F5N4O5
Molecular Weight688.69 g/mol
Exact Mass688.27
IUPAC Namemethyl 4-[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]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CC(F)(F)C4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1
InChIInChI=1S/C35H37F5N4O5/c1-19-11-24(13-25(12-19)35(38,39)40)30-20(2)44(33(46)49-30)16-28-27(15-41-32(42-28)43-17-34(36,37)18-43)26-14-23(9-10-29(26)47-3)21-5-7-22(8-6-21)31(45)48-4/h9-15,20-22,30H,5-8,16-18H2,1-4H3/t20-,21?,22?,30-/m0/s1
InChIKeyTVYZCVLEJOKWSV-HNGMVLSBSA-N
XLogP7.46
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[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]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[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]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[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]cyclohexane-1-carboxylate (CID 118600415) is methyl 4-[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]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[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]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[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]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CC(F)(F)C4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1.
What is the InChIKey of methyl 4-[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]cyclohexane-1-carboxylate?
The InChIKey is TVYZCVLEJOKWSV-HNGMVLSBSA-N. The full InChI is InChI=1S/C35H37F5N4O5/c1-19-11-24(13-25(12-19)35(38,39)40)30-20(2)44(33(46)49-30)16-28-27(15-41-32(42-28)43-17-34(36,37)18-43)26-14-23(9-10-29(26)47-3)21-5-7-22(8-6-21)31(45)48-4/h9-15,20-22,30H,5-8,16-18H2,1-4H3/t20-,21?,22?,30-/m0/s1.
What are the key properties of methyl 4-[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]cyclohexane-1-carboxylate?
methyl 4-[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]cyclohexane-1-carboxylate has a molecular weight of 688.69 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[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]cyclohexane-1-carboxylate is sourced from PubChem (CID 118600415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).