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

C30H33F6NO4 — CID 70673815

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(1-hydroxyethyl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 70673815) has the molecular formula C30H33F6NO4 and a molecular weight of 585.59 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(1-hydroxyethyl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(1-hydroxyethyl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 70673815
• Molecular Formula: C30H33F6NO4
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.23
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(1-hydroxyethyl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1ccc(C(C)O)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
• InChI: InChI=1S/C30H33F6NO4/c1-16-26(19-10-21(29(31,32)33)13-22(11-19)30(34,35)36)41-27(39)37(16)15-20-14-28(3,4)9-8-23(20)24-12-18(17(2)38)6-7-25(24)40-5/h6-7,10-13,16-17,26,38H,8-9,14-15H2,1-5H3/t16-,17?,26-/m0/s1
• InChIKey: VFSAMPKMYSICKQ-CASOGZQZSA-N
• XLogP: 8.33
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(1-hydroxyethyl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 70673815) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(1-hydroxyethyl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-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-[5-(1-hydroxyethyl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?

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

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

The InChIKey is VFSAMPKMYSICKQ-CASOGZQZSA-N. The full InChI is InChI=1S/C30H33F6NO4/c1-16-26(19-10-21(29(31,32)33)13-22(11-19)30(34,35)36)41-27(39)37(16)15-20-14-28(3,4)9-8-23(20)24-12-18(17(2)38)6-7-25(24)40-5/h6-7,10-13,16-17,26,38H,8-9,14-15H2,1-5H3/t16-,17?,26-/m0/s1.

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(1-hydroxyethyl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 585.59 g/mol, XLogP of 8.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(1-hydroxyethyl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 70673815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).