N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide

C29H25Cl2F4N3O4S — CID 134176527

About N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide

N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide (PubChem CID 134176527) has the molecular formula C29H25Cl2F4N3O4S and a molecular weight of 658.50 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide.

Molecular Properties

• Compound Name: N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide
• PubChem CID: 134176527
• Molecular Formula: C29H25Cl2F4N3O4S
• Molecular Weight: 658.50 g/mol
• Exact Mass: 657.09
• IUPAC Name: N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide
• SMILES: CCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4nc5ccc(F)cc5o4)CCC3)c(Cl)c2)CC(F)(F)F)cc1
• InChI: InChI=1S/C29H25Cl2F4N3O4S/c1-2-43(40,41)20-7-5-19(6-8-20)38(16-29(33,34)35)15-25(39)36-18-13-21(30)26(22(31)14-18)28(10-3-11-28)27-37-23-9-4-17(32)12-24(23)42-27/h4-9,12-14H,2-3,10-11,15-16H2,1H3,(H,36,39)
• InChIKey: ZDPIBQCFXSAKOK-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 92.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.50
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide?

The IUPAC name of N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide (CID 134176527) is N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide.

What is the SMILES notation for N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide?

The canonical SMILES for N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide is CCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4nc5ccc(F)cc5o4)CCC3)c(Cl)c2)CC(F)(F)F)cc1.

What is the InChIKey of N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide?

The InChIKey is ZDPIBQCFXSAKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2F4N3O4S/c1-2-43(40,41)20-7-5-19(6-8-20)38(16-29(33,34)35)15-25(39)36-18-13-21(30)26(22(31)14-18)28(10-3-11-28)27-37-23-9-4-17(32)12-24(23)42-27/h4-9,12-14H,2-3,10-11,15-16H2,1H3,(H,36,39).

What are the key properties of N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide?

N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide has a molecular weight of 658.50 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide is sourced from PubChem (CID 134176527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).