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

C30H25F7N2O3 — CID 59135162

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 59135162) has the molecular formula C30H25F7N2O3 and a molecular weight of 594.53 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 59135162
• Molecular Formula: C30H25F7N2O3
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.18
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: [C-]#[N+]c1ccc(-c2cc(C(C)C)c(F)cc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
• InChI: InChI=1S/C30H25F7N2O3/c1-15(2)23-12-24(26(41-5)13-25(23)31)22-7-6-21(38-4)10-18(22)14-39-16(3)27(42-28(39)40)17-8-19(29(32,33)34)11-20(9-17)30(35,36)37/h6-13,15-16,27H,14H2,1-3,5H3/t16-,27-/m0/s1
• InChIKey: XVSCMGNIHAMZAS-OQRWROFFSA-N
• XLogP: 9.30
• TPSA: 43.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 59135162) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is [C-]#[N+]c1ccc(-c2cc(C(C)C)c(F)cc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.

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

The InChIKey is XVSCMGNIHAMZAS-OQRWROFFSA-N. The full InChI is InChI=1S/C30H25F7N2O3/c1-15(2)23-12-24(26(41-5)13-25(23)31)22-7-6-21(38-4)10-18(22)14-39-16(3)27(42-28(39)40)17-8-19(29(32,33)34)11-20(9-17)30(35,36)37/h6-13,15-16,27H,14H2,1-3,5H3/t16-,27-/m0/s1.

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 594.53 g/mol, XLogP of 9.30, 6 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-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59135162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).