methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate

C38H38F6N2O5 — CID 90327826

About methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate

methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate (PubChem CID 90327826) has the molecular formula C38H38F6N2O5 and a molecular weight of 716.72 g/mol. Its IUPAC name is methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate
• PubChem CID: 90327826
• Molecular Formula: C38H38F6N2O5
• Molecular Weight: 716.72 g/mol
• Exact Mass: 716.27
• IUPAC Name: methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate
• SMILES: C=C(C)c1cc(C(=O)OC)ccc1-c1cnc(OC)c(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)c1
• InChI: InChI=1S/C38H38F6N2O5/c1-20(2)30-14-22(34(47)50-7)8-9-28(30)24-15-31(33(49-6)45-18-24)29-10-11-36(4,5)17-25(29)19-46-21(3)32(51-35(46)48)23-12-26(37(39,40)41)16-27(13-23)38(42,43)44/h8-9,12-16,18,21,32H,1,10-11,17,19H2,2-7H3/t21-,32-/m0/s1
• InChIKey: KCEHNGSACGDOCR-MNAQKMTRSA-N
• XLogP: 10.16
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.72
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate?

The IUPAC name of methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate (CID 90327826) is methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate.

What is the SMILES notation for methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate?

The canonical SMILES for methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate is C=C(C)c1cc(C(=O)OC)ccc1-c1cnc(OC)c(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)c1.

What is the InChIKey of methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate?

The InChIKey is KCEHNGSACGDOCR-MNAQKMTRSA-N. The full InChI is InChI=1S/C38H38F6N2O5/c1-20(2)30-14-22(34(47)50-7)8-9-28(30)24-15-31(33(49-6)45-18-24)29-10-11-36(4,5)17-25(29)19-46-21(3)32(51-35(46)48)23-12-26(37(39,40)41)16-27(13-23)38(42,43)44/h8-9,12-16,18,21,32H,1,10-11,17,19H2,2-7H3/t21-,32-/m0/s1.

What are the key properties of methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate?

methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate has a molecular weight of 716.72 g/mol, XLogP of 10.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate is sourced from PubChem (CID 90327826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).