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

C31H26F7NO3S — CID 24969469

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1-benzothiophen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 24969469) has the molecular formula C31H26F7NO3S and a molecular weight of 625.61 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1-benzothiophen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1-benzothiophen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 24969469
• Molecular Formula: C31H26F7NO3S
• Molecular Weight: 625.61 g/mol
• Exact Mass: 625.15
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1-benzothiophen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1cc(F)c(C(C)C)cc1-c1c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)sc2ccccc12
• InChI: InChI=1S/C31H26F7NO3S/c1-15(2)21-12-22(24(41-4)13-23(21)32)27-20-7-5-6-8-25(20)43-26(27)14-39-16(3)28(42-29(39)40)17-9-18(30(33,34)35)11-19(10-17)31(36,37)38/h5-13,15-16,28H,14H2,1-4H3/t16-,28-/m0/s1
• InChIKey: WMXTZJMIKCIMNP-OLRZCDJHSA-N
• XLogP: 9.96
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.61
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1-benzothiophen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 24969469) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1-benzothiophen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1-benzothiophen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)sc2ccccc12.

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

The InChIKey is WMXTZJMIKCIMNP-OLRZCDJHSA-N. The full InChI is InChI=1S/C31H26F7NO3S/c1-15(2)21-12-22(24(41-4)13-23(21)32)27-20-7-5-6-8-25(20)43-26(27)14-39-16(3)28(42-29(39)40)17-9-18(30(33,34)35)11-19(10-17)31(36,37)38/h5-13,15-16,28H,14H2,1-4H3/t16-,28-/m0/s1.

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1-benzothiophen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 625.61 g/mol, XLogP of 9.96, 6 rotatable bonds, 0 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-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1-benzothiophen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24969469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).