tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C32H31F5N4O6 — CID 59668331

About tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 59668331) has the molecular formula C32H31F5N4O6 and a molecular weight of 662.61 g/mol. Its IUPAC name is tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 59668331
• Molecular Formula: C32H31F5N4O6
• Molecular Weight: 662.61 g/mol
• Exact Mass: 662.22
• IUPAC Name: tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@@H]3COC(C)(C)N3C(=O)OC(C)(C)C)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C32H31F5N4O6/c1-30(2,3)47-29(43)41-21(15-45-31(41,4)5)26-25(27(42)38-14-16-7-8-17(33)13-20(16)34)40-28(46-26)19-9-11-22(44-6)24-18(19)10-12-23(39-24)32(35,36)37/h7-13,21H,14-15H2,1-6H3,(H,38,42)/t21-/m0/s1
• InChIKey: JGWKIBHTXBWKQB-NRFANRHFSA-N
• XLogP: 7.17
• TPSA: 116.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.61
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 59668331) is tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@@H]3COC(C)(C)N3C(=O)OC(C)(C)C)o2)c2ccc(C(F)(F)F)nc12.

What is the InChIKey of tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is JGWKIBHTXBWKQB-NRFANRHFSA-N. The full InChI is InChI=1S/C32H31F5N4O6/c1-30(2,3)47-29(43)41-21(15-45-31(41,4)5)26-25(27(42)38-14-16-7-8-17(33)13-20(16)34)40-28(46-26)19-9-11-22(44-6)24-18(19)10-12-23(39-24)32(35,36)37/h7-13,21H,14-15H2,1-6H3,(H,38,42)/t21-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 662.61 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59668331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).