methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate

C35H36F6N4O5 — CID 56968956

IUPACmethyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1
InChIInChI=1S/C35H36F6N4O5/c1-19-30(23-13-24(34(36,37)38)16-25(14-23)35(39,40)41)50-33(47)45(19)18-28-27(17-42-32(43-28)44-11-4-12-44)26-15-22(9-10-29(26)48-2)20-5-7-21(8-6-20)31(46)49-3/h9-10,13-17,19-21,30H,4-8,11-12,18H2,1-3H3/t19-,20?,21?,30-/m0/s1
InChIKeyASMRDKXUBHLVBY-DPJJUJHNSA-N
MW706.68 g/mol
LogP7.93
Rot. Bonds8

About methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate

methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate (PubChem CID 56968956) has the molecular formula C35H36F6N4O5 and a molecular weight of 706.68 g/mol. Its IUPAC name is methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate
PubChem CID56968956
Molecular FormulaC35H36F6N4O5
Molecular Weight706.68 g/mol
Exact Mass706.26
IUPAC Namemethyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1
InChIInChI=1S/C35H36F6N4O5/c1-19-30(23-13-24(34(36,37)38)16-25(14-23)35(39,40)41)50-33(47)45(19)18-28-27(17-42-32(43-28)44-11-4-12-44)26-15-22(9-10-29(26)48-2)20-5-7-21(8-6-20)31(46)49-3/h9-10,13-17,19-21,30H,4-8,11-12,18H2,1-3H3/t19-,20?,21?,30-/m0/s1
InChIKeyASMRDKXUBHLVBY-DPJJUJHNSA-N
XLogP7.93
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.68
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate (CID 56968956) is methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CCC4)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-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate?
The InChIKey is ASMRDKXUBHLVBY-DPJJUJHNSA-N. The full InChI is InChI=1S/C35H36F6N4O5/c1-19-30(23-13-24(34(36,37)38)16-25(14-23)35(39,40)41)50-33(47)45(19)18-28-27(17-42-32(43-28)44-11-4-12-44)26-15-22(9-10-29(26)48-2)20-5-7-21(8-6-20)31(46)49-3/h9-10,13-17,19-21,30H,4-8,11-12,18H2,1-3H3/t19-,20?,21?,30-/m0/s1.
What are the key properties of methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate?
methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate has a molecular weight of 706.68 g/mol, XLogP of 7.93, 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-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 56968956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).