tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate

C28H31F3N2O3S — CID 68935412

About tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate

tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate (PubChem CID 68935412) has the molecular formula C28H31F3N2O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate
• PubChem CID: 68935412
• Molecular Formula: C28H31F3N2O3S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.20
• IUPAC Name: tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate
• SMILES: Cc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)[C@@H](NC(=O)OC(C)(C)C)c2cccs2)cc1C
• InChI: InChI=1S/C28H31F3N2O3S/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/h6-13,16-17,24H,14-15H2,1-5H3,(H,32,35)/t24-/m0/s1
• InChIKey: KFVYWVSXYDEJCE-DEOSSOPVSA-N
• XLogP: 7.23
• 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	532.63
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate (CID 68935412) is tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate is Cc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)[C@@H](NC(=O)OC(C)(C)C)c2cccs2)cc1C.

What is the InChIKey of tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate?

The InChIKey is KFVYWVSXYDEJCE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31F3N2O3S/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/h6-13,16-17,24H,14-15H2,1-5H3,(H,32,35)/t24-/m0/s1.

What are the key properties of tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate?

tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate has a molecular weight of 532.63 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate is sourced from PubChem (CID 68935412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).