N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide

C28H24Cl2F3N3O4S — CID 134176531

About N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide

N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide (PubChem CID 134176531) has the molecular formula C28H24Cl2F3N3O4S and a molecular weight of 626.48 g/mol. Its IUPAC name is N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide.

Molecular Properties

• Compound Name: N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide
• PubChem CID: 134176531
• Molecular Formula: C28H24Cl2F3N3O4S
• Molecular Weight: 626.48 g/mol
• Exact Mass: 625.08
• IUPAC Name: N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide
• SMILES: CCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4nc5ccccc5o4)CC3)c(Cl)c2)CC(F)(F)F)cc1
• InChI: InChI=1S/C28H24Cl2F3N3O4S/c1-2-41(38,39)19-9-7-18(8-10-19)36(16-28(31,32)33)15-24(37)34-17-13-20(29)25(21(30)14-17)27(11-12-27)26-35-22-5-3-4-6-23(22)40-26/h3-10,13-14H,2,11-12,15-16H2,1H3,(H,34,37)
• InChIKey: OKMXDUQKYCGPPJ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 92.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.48
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide?

The IUPAC name of N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide (CID 134176531) is N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide.

What is the SMILES notation for N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide?

The canonical SMILES for N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide is CCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4nc5ccccc5o4)CC3)c(Cl)c2)CC(F)(F)F)cc1.

What is the InChIKey of N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide?

The InChIKey is OKMXDUQKYCGPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F3N3O4S/c1-2-41(38,39)19-9-7-18(8-10-19)36(16-28(31,32)33)15-24(37)34-17-13-20(29)25(21(30)14-17)27(11-12-27)26-35-22-5-3-4-6-23(22)40-26/h3-10,13-14H,2,11-12,15-16H2,1H3,(H,34,37).

What are the key properties of N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide?

N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide has a molecular weight of 626.48 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide is sourced from PubChem (CID 134176531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).