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-ethylphenyl]-3-methylbenzoate

C37H32F8N4O4 — CID 56969182

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-ethylphenyl]-3-methylbenzoate
SMILESCCc1ccc(-c2ccc(C(=O)OC)cc2C)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C37H32F8N4O4/c1-5-21-6-7-22(27-9-8-23(10-19(27)2)32(50)52-4)13-28(21)29-15-46-33(48-17-35(38,39)18-48)47-30(29)16-49-20(3)31(53-34(49)51)24-11-25(36(40,41)42)14-26(12-24)37(43,44)45/h6-15,20,31H,5,16-18H2,1-4H3/t20-,31-/m0/s1
InChIKeyYXJPSSWMLXJNKC-GEFUHLBYSA-N
MW748.67 g/mol
LogP9.04
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-ethylphenyl]-3-methylbenzoate

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-ethylphenyl]-3-methylbenzoate (PubChem CID 56969182) has the molecular formula C37H32F8N4O4 and a molecular weight of 748.67 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-ethylphenyl]-3-methylbenzoate.

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-ethylphenyl]-3-methylbenzoate
PubChem CID56969182
Molecular FormulaC37H32F8N4O4
Molecular Weight748.67 g/mol
Exact Mass748.23
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-ethylphenyl]-3-methylbenzoate
SMILESCCc1ccc(-c2ccc(C(=O)OC)cc2C)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C37H32F8N4O4/c1-5-21-6-7-22(27-9-8-23(10-19(27)2)32(50)52-4)13-28(21)29-15-46-33(48-17-35(38,39)18-48)47-30(29)16-49-20(3)31(53-34(49)51)24-11-25(36(40,41)42)14-26(12-24)37(43,44)45/h6-15,20,31H,5,16-18H2,1-4H3/t20-,31-/m0/s1
InChIKeyYXJPSSWMLXJNKC-GEFUHLBYSA-N
XLogP9.04
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.67
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethylphenyl]-3-methylbenzoate 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-ethylphenyl]-3-methylbenzoate?
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-ethylphenyl]-3-methylbenzoate (CID 56969182) 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-ethylphenyl]-3-methylbenzoate.
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-ethylphenyl]-3-methylbenzoate?
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-ethylphenyl]-3-methylbenzoate is CCc1ccc(-c2ccc(C(=O)OC)cc2C)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
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-ethylphenyl]-3-methylbenzoate?
The InChIKey is YXJPSSWMLXJNKC-GEFUHLBYSA-N. The full InChI is InChI=1S/C37H32F8N4O4/c1-5-21-6-7-22(27-9-8-23(10-19(27)2)32(50)52-4)13-28(21)29-15-46-33(48-17-35(38,39)18-48)47-30(29)16-49-20(3)31(53-34(49)51)24-11-25(36(40,41)42)14-26(12-24)37(43,44)45/h6-15,20,31H,5,16-18H2,1-4H3/t20-,31-/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-ethylphenyl]-3-methylbenzoate?
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-ethylphenyl]-3-methylbenzoate has a molecular weight of 748.67 g/mol, XLogP of 9.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-ethylphenyl]-3-methylbenzoate is sourced from PubChem (CID 56969182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).