methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate

C35H35F5N2O5 — CID 118506725

About methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate

methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate (PubChem CID 118506725) has the molecular formula C35H35F5N2O5 and a molecular weight of 658.66 g/mol. Its IUPAC name is methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate
• PubChem CID: 118506725
• Molecular Formula: C35H35F5N2O5
• Molecular Weight: 658.66 g/mol
• Exact Mass: 658.25
• IUPAC Name: methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate
• SMILES: COC(=O)c1ccc(-c2cnc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c(F)c1F
• InChI: InChI=1S/C35H35F5N2O5/c1-18-11-20(13-23(12-18)35(38,39)40)30-19(2)42(33(44)47-30)17-22-15-34(3,4)10-9-24(22)27-14-21(16-41-31(27)45-5)25-7-8-26(32(43)46-6)29(37)28(25)36/h7-8,11-14,16,19,30H,9-10,15,17H2,1-6H3/t19-,30-/m0/s1
• InChIKey: ZDRAOOSQCOCESP-ADSBAMQRSA-N
• XLogP: 8.69
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.66
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate?

The IUPAC name of methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate (CID 118506725) is methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate.

What is the SMILES notation for methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate?

The canonical SMILES for methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate is COC(=O)c1ccc(-c2cnc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c(F)c1F.

What is the InChIKey of methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate?

The InChIKey is ZDRAOOSQCOCESP-ADSBAMQRSA-N. The full InChI is InChI=1S/C35H35F5N2O5/c1-18-11-20(13-23(12-18)35(38,39)40)30-19(2)42(33(44)47-30)17-22-15-34(3,4)10-9-24(22)27-14-21(16-41-31(27)45-5)25-7-8-26(32(43)46-6)29(37)28(25)36/h7-8,11-14,16,19,30H,9-10,15,17H2,1-6H3/t19-,30-/m0/s1.

What are the key properties of methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate?

methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate has a molecular weight of 658.66 g/mol, XLogP of 8.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-2,3-difluorobenzoate is sourced from PubChem (CID 118506725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).