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

C29H27F7N2O3 — CID 59287349

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

(4S)-3-[[5-amino-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 59287349) has the molecular formula C29H27F7N2O3 and a molecular weight of 584.53 g/mol. Its IUPAC name is (4S)-3-[[5-amino-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[[5-amino-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 59287349
• Molecular Formula: C29H27F7N2O3
• Molecular Weight: 584.53 g/mol
• Exact Mass: 584.19
• IUPAC Name: (4S)-3-[[5-amino-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(N)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C29H27F7N2O3/c1-14(2)22-11-23(25(40-4)12-24(22)30)21-6-5-20(37)9-17(21)13-38-15(3)26(41-27(38)39)16-7-18(28(31,32)33)10-19(8-16)29(34,35)36/h5-12,14-15,26H,13,37H2,1-4H3/t15-,26?/m0/s1
• InChIKey: CMBZJKACCBZLKU-DKJAIQOISA-N
• XLogP: 8.33
• TPSA: 64.79 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	584.53
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-3-[[5-amino-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 59287349) is (4S)-3-[[5-amino-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S)-3-[[5-amino-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(N)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

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

The InChIKey is CMBZJKACCBZLKU-DKJAIQOISA-N. The full InChI is InChI=1S/C29H27F7N2O3/c1-14(2)22-11-23(25(40-4)12-24(22)30)21-6-5-20(37)9-17(21)13-38-15(3)26(41-27(38)39)16-7-18(28(31,32)33)10-19(8-16)29(34,35)36/h5-12,14-15,26H,13,37H2,1-4H3/t15-,26?/m0/s1.

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

(4S)-3-[[5-amino-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 584.53 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)-3-[[5-amino-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59287349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).