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

C33H29F7N2O3 — CID 24969815

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

(4S,5R)-3-[[5-amino-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)naphthalen-2-yl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 24969815) has the molecular formula C33H29F7N2O3 and a molecular weight of 634.59 g/mol. Its IUPAC name is (4S,5R)-3-[[5-amino-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)naphthalen-2-yl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[5-amino-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)naphthalen-2-yl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 24969815
• Molecular Formula: C33H29F7N2O3
• Molecular Weight: 634.59 g/mol
• Exact Mass: 634.21
• IUPAC Name: (4S,5R)-3-[[5-amino-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)naphthalen-2-yl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1cc(F)c(C(C)C)cc1-c1cc2c(N)cccc2cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C33H29F7N2O3/c1-16(2)23-12-26(29(44-4)14-27(23)34)24-13-25-18(6-5-7-28(25)41)8-20(24)15-42-17(3)30(45-31(42)43)19-9-21(32(35,36)37)11-22(10-19)33(38,39)40/h5-14,16-17,30H,15,41H2,1-4H3/t17-,30-/m0/s1
• InChIKey: RIKIBBVGUBUMJO-ZOKDDAQRSA-N
• XLogP: 9.48
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	9.48
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,5R)-3-[[5-amino-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)naphthalen-2-yl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[5-amino-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)naphthalen-2-yl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 24969815) is (4S,5R)-3-[[5-amino-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)naphthalen-2-yl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-3-[[5-amino-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)naphthalen-2-yl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1cc2c(N)cccc2cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

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

The InChIKey is RIKIBBVGUBUMJO-ZOKDDAQRSA-N. The full InChI is InChI=1S/C33H29F7N2O3/c1-16(2)23-12-26(29(44-4)14-27(23)34)24-13-25-18(6-5-7-28(25)41)8-20(24)15-42-17(3)30(45-31(42)43)19-9-21(32(35,36)37)11-22(10-19)33(38,39)40/h5-14,16-17,30H,15,41H2,1-4H3/t17-,30-/m0/s1.

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

(4S,5R)-3-[[5-amino-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)naphthalen-2-yl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 634.59 g/mol, XLogP of 9.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[5-amino-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)naphthalen-2-yl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24969815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).