tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate

C28H33F3N2O3S — CID 71031579

About tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate (PubChem CID 71031579) has the molecular formula C28H33F3N2O3S and a molecular weight of 534.64 g/mol. Its IUPAC name is tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate
• PubChem CID: 71031579
• Molecular Formula: C28H33F3N2O3S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.22
• IUPAC Name: tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate
• SMILES: Cc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(NC(=O)OC(C)(C)C)C2=CCCS2)cc1C
• InChI: InChI=1S/C28H33F3N2O3S/c1-18-8-13-22(17-19(18)2)33(15-14-20-9-11-21(12-10-20)28(29,30)31)25(34)24(23-7-6-16-37-23)32-26(35)36-27(3,4)5/h7-13,17,24H,6,14-16H2,1-5H3,(H,32,35)
• InChIKey: FJBYQAAKHWFOJW-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate (CID 71031579) is tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate is Cc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(NC(=O)OC(C)(C)C)C2=CCCS2)cc1C.

What is the InChIKey of tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate?

The InChIKey is FJBYQAAKHWFOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O3S/c1-18-8-13-22(17-19(18)2)33(15-14-20-9-11-21(12-10-20)28(29,30)31)25(34)24(23-7-6-16-37-23)32-26(35)36-27(3,4)5/h7-13,17,24H,6,14-16H2,1-5H3,(H,32,35).

What are the key properties of tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate?

tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 534.64 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 71031579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).