methyl 4-[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]cyclohexane-1-carboxylate

C35H34F8N4O5 — CID 88581593

IUPACmethyl 4-[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]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CC(F)(F)C4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1
InChIInChI=1S/C35H34F8N4O5/c1-18-29(22-10-23(34(38,39)40)13-24(11-22)35(41,42)43)52-32(49)47(18)15-27-26(14-44-31(45-27)46-16-33(36,37)17-46)25-12-21(8-9-28(25)50-2)19-4-6-20(7-5-19)30(48)51-3/h8-14,18-20,29H,4-7,15-17H2,1-3H3/t18-,19?,20?,29-/m0/s1
InChIKeyXBSMHTUCJZCWSD-AZIAXBKXSA-N
MW742.66 g/mol
LogP8.17
Rot. Bonds8

About methyl 4-[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]cyclohexane-1-carboxylate

methyl 4-[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]cyclohexane-1-carboxylate (PubChem CID 88581593) has the molecular formula C35H34F8N4O5 and a molecular weight of 742.66 g/mol. Its IUPAC name is methyl 4-[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]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[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]cyclohexane-1-carboxylate
PubChem CID88581593
Molecular FormulaC35H34F8N4O5
Molecular Weight742.66 g/mol
Exact Mass742.24
IUPAC Namemethyl 4-[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]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CC(F)(F)C4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1
InChIInChI=1S/C35H34F8N4O5/c1-18-29(22-10-23(34(38,39)40)13-24(11-22)35(41,42)43)52-32(49)47(18)15-27-26(14-44-31(45-27)46-16-33(36,37)17-46)25-12-21(8-9-28(25)50-2)19-4-6-20(7-5-19)30(48)51-3/h8-14,18-20,29H,4-7,15-17H2,1-3H3/t18-,19?,20?,29-/m0/s1
InChIKeyXBSMHTUCJZCWSD-AZIAXBKXSA-N
XLogP8.17
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.66
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[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]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[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]cyclohexane-1-carboxylate (CID 88581593) is methyl 4-[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]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[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]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[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]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CC(F)(F)C4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1.
What is the InChIKey of methyl 4-[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]cyclohexane-1-carboxylate?
The InChIKey is XBSMHTUCJZCWSD-AZIAXBKXSA-N. The full InChI is InChI=1S/C35H34F8N4O5/c1-18-29(22-10-23(34(38,39)40)13-24(11-22)35(41,42)43)52-32(49)47(18)15-27-26(14-44-31(45-27)46-16-33(36,37)17-46)25-12-21(8-9-28(25)50-2)19-4-6-20(7-5-19)30(48)51-3/h8-14,18-20,29H,4-7,15-17H2,1-3H3/t18-,19?,20?,29-/m0/s1.
What are the key properties of methyl 4-[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]cyclohexane-1-carboxylate?
methyl 4-[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]cyclohexane-1-carboxylate has a molecular weight of 742.66 g/mol, XLogP of 8.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[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]cyclohexane-1-carboxylate is sourced from PubChem (CID 88581593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).