N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C28H22Cl2F3N3O4S — CID 134179711

About N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 134179711) has the molecular formula C28H22Cl2F3N3O4S and a molecular weight of 624.47 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
• PubChem CID: 134179711
• Molecular Formula: C28H22Cl2F3N3O4S
• Molecular Weight: 624.47 g/mol
• Exact Mass: 623.07
• IUPAC Name: N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(C(F)(F)F)cc5)n4)CC3)c(Cl)c2)cc1
• InChI: InChI=1S/C28H22Cl2F3N3O4S/c1-2-41(38,39)20-9-3-16(4-10-20)13-23(37)34-19-14-21(29)24(22(30)15-19)27(11-12-27)26-35-25(40-36-26)17-5-7-18(8-6-17)28(31,32)33/h3-10,14-15H,2,11-13H2,1H3,(H,34,37)
• InChIKey: LYESENYVPFNGEG-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 102.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.47
LogP ≤ 5	7.12
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-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?

The IUPAC name of N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 134179711) is N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

What is the SMILES notation for N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?

The canonical SMILES for N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(C(F)(F)F)cc5)n4)CC3)c(Cl)c2)cc1.

What is the InChIKey of N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?

The InChIKey is LYESENYVPFNGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F3N3O4S/c1-2-41(38,39)20-9-3-16(4-10-20)13-23(37)34-19-14-21(29)24(22(30)15-19)27(11-12-27)26-35-25(40-36-26)17-5-7-18(8-6-17)28(31,32)33/h3-10,14-15H,2,11-13H2,1H3,(H,34,37).

What are the key properties of N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?

N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 624.47 g/mol, XLogP of 7.12, 8 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-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 134179711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).