tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C34H37F2N5O4 — CID 166346842

About tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 166346842) has the molecular formula C34H37F2N5O4 and a molecular weight of 617.70 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 166346842
• Molecular Formula: C34H37F2N5O4
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.28
• IUPAC Name: tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: Cc1ccc(C(=O)NC(C)c2ccccc2-c2ccc(F)cc2F)c(-n2cc(C3COC(C)(C)N3C(=O)OC(C)(C)C)nn2)c1
• InChI: InChI=1S/C34H37F2N5O4/c1-20-12-14-26(31(42)37-21(2)23-10-8-9-11-24(23)25-15-13-22(35)17-27(25)36)29(16-20)40-18-28(38-39-40)30-19-44-34(6,7)41(30)32(43)45-33(3,4)5/h8-18,21,30H,19H2,1-7H3,(H,37,42)
• InChIKey: ZENCQVMPLJIIMX-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 166346842) is tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is Cc1ccc(C(=O)NC(C)c2ccccc2-c2ccc(F)cc2F)c(-n2cc(C3COC(C)(C)N3C(=O)OC(C)(C)C)nn2)c1.

What is the InChIKey of tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is ZENCQVMPLJIIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N5O4/c1-20-12-14-26(31(42)37-21(2)23-10-8-9-11-24(23)25-15-13-22(35)17-27(25)36)29(16-20)40-18-28(38-39-40)30-19-44-34(6,7)41(30)32(43)45-33(3,4)5/h8-18,21,30H,19H2,1-7H3,(H,37,42).

What are the key properties of tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 617.70 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-[1-[2-(2,4-difluorophenyl)phenyl]ethylcarbamoyl]-5-methylphenyl]triazol-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 166346842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).