(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C28H23F12NO3 — CID 70674511

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 70674511) has the molecular formula C28H23F12NO3 and a molecular weight of 649.47 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 70674511
• Molecular Formula: C28H23F12NO3
• Molecular Weight: 649.47 g/mol
• Exact Mass: 649.15
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1ccc(C(F)(F)F)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C(F)(F)F)CC1
• InChI: InChI=1S/C28H23F12NO3/c1-13-23(14-7-18(27(35,36)37)10-19(8-14)28(38,39)40)44-24(42)41(13)12-15-9-16(25(29,30)31)3-5-20(15)21-11-17(26(32,33)34)4-6-22(21)43-2/h4,6-8,10-11,13,16,23H,3,5,9,12H2,1-2H3/t13-,16?,23-/m0/s1
• InChIKey: QXAJGFWLGLGJCO-QYCMZCMLSA-N
• XLogP: 9.45
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.47
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 70674511) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(C(F)(F)F)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C(F)(F)F)CC1.

What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is QXAJGFWLGLGJCO-QYCMZCMLSA-N. The full InChI is InChI=1S/C28H23F12NO3/c1-13-23(14-7-18(27(35,36)37)10-19(8-14)28(38,39)40)44-24(42)41(13)12-15-9-16(25(29,30)31)3-5-20(15)21-11-17(26(32,33)34)4-6-22(21)43-2/h4,6-8,10-11,13,16,23H,3,5,9,12H2,1-2H3/t13-,16?,23-/m0/s1.

What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 649.47 g/mol, XLogP of 9.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 70674511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).