(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C29H30F9NO3 — CID 143769452

About (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 143769452) has the molecular formula C29H30F9NO3 and a molecular weight of 611.55 g/mol. Its IUPAC name is (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 143769452
• Molecular Formula: C29H30F9NO3
• Molecular Weight: 611.55 g/mol
• Exact Mass: 611.21
• IUPAC Name: (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COC(C)(c1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
• InChI: InChI=1S/C29H30F9NO3/c1-16-24(17-11-21(28(33,34)35)14-22(12-17)29(36,37)38)42-25(40)39(16)15-18-13-20(27(30,31)32)9-10-23(18)26(2,41-3)19-7-5-4-6-8-19/h9-14,16,19,24H,4-8,15H2,1-3H3/t16-,24?,26?/m0/s1
• InChIKey: CACGTZJEXUGUCL-XTGAQWFGSA-N
• XLogP: 9.27
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 143769452) is (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COC(C)(c1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1.

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

The InChIKey is CACGTZJEXUGUCL-XTGAQWFGSA-N. The full InChI is InChI=1S/C29H30F9NO3/c1-16-24(17-11-21(28(33,34)35)14-22(12-17)29(36,37)38)42-25(40)39(16)15-18-13-20(27(30,31)32)9-10-23(18)26(2,41-3)19-7-5-4-6-8-19/h9-14,16,19,24H,4-8,15H2,1-3H3/t16-,24?,26?/m0/s1.

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

(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 611.55 g/mol, XLogP of 9.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 143769452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).