methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate

C36H32F7N5O5 — CID 90009151

IUPACmethyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(-c2cnc(OC)c(-c3cnc(N4CC(F)C4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)c1
InChIInChI=1S/C36H32F7N5O5/c1-17-6-21(32(49)52-5)7-18(2)29(17)22-10-26(31(51-4)44-12-22)27-13-45-33(47-14-25(37)15-47)46-28(27)16-48-19(3)30(53-34(48)50)20-8-23(35(38,39)40)11-24(9-20)36(41,42)43/h6-13,19,25,30H,14-16H2,1-5H3/t19-,30-/m0/s1
InChIKeyPOKAHNPAWCOVRR-ADSBAMQRSA-N
MW747.67 g/mol
LogP7.90
Rot. Bonds8

About methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate

methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate (PubChem CID 90009151) has the molecular formula C36H32F7N5O5 and a molecular weight of 747.67 g/mol. Its IUPAC name is methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate
PubChem CID90009151
Molecular FormulaC36H32F7N5O5
Molecular Weight747.67 g/mol
Exact Mass747.23
IUPAC Namemethyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(-c2cnc(OC)c(-c3cnc(N4CC(F)C4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)c1
InChIInChI=1S/C36H32F7N5O5/c1-17-6-21(32(49)52-5)7-18(2)29(17)22-10-26(31(51-4)44-12-22)27-13-45-33(47-14-25(37)15-47)46-28(27)16-48-19(3)30(53-34(48)50)20-8-23(35(38,39)40)11-24(9-20)36(41,42)43/h6-13,19,25,30H,14-16H2,1-5H3/t19-,30-/m0/s1
InChIKeyPOKAHNPAWCOVRR-ADSBAMQRSA-N
XLogP7.90
TPSA106.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.67
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate?
The IUPAC name of methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate (CID 90009151) is methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(-c2cnc(OC)c(-c3cnc(N4CC(F)C4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)c1.
What is the InChIKey of methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate?
The InChIKey is POKAHNPAWCOVRR-ADSBAMQRSA-N. The full InChI is InChI=1S/C36H32F7N5O5/c1-17-6-21(32(49)52-5)7-18(2)29(17)22-10-26(31(51-4)44-12-22)27-13-45-33(47-14-25(37)15-47)46-28(27)16-48-19(3)30(53-34(48)50)20-8-23(35(38,39)40)11-24(9-20)36(41,42)43/h6-13,19,25,30H,14-16H2,1-5H3/t19-,30-/m0/s1.
What are the key properties of methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate?
methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate has a molecular weight of 747.67 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[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]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate is sourced from PubChem (CID 90009151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).