N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(oxetan-3-yl)anilino]acetamide

C30H27Cl2FN4O5S — CID 134176418

About N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(oxetan-3-yl)anilino]acetamide

N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(oxetan-3-yl)anilino]acetamide (PubChem CID 134176418) has the molecular formula C30H27Cl2FN4O5S and a molecular weight of 645.54 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(oxetan-3-yl)anilino]acetamide.

Molecular Properties

• Compound Name: N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(oxetan-3-yl)anilino]acetamide
• PubChem CID: 134176418
• Molecular Formula: C30H27Cl2FN4O5S
• Molecular Weight: 645.54 g/mol
• Exact Mass: 644.11
• IUPAC Name: N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(oxetan-3-yl)anilino]acetamide
• SMILES: CCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)C2COC2)cc1
• InChI: InChI=1S/C30H27Cl2FN4O5S/c1-2-43(39,40)23-9-7-21(8-10-23)37(22-16-41-17-22)15-26(38)34-20-13-24(31)27(25(32)14-20)30(11-12-30)29-35-28(42-36-29)18-3-5-19(33)6-4-18/h3-10,13-14,22H,2,11-12,15-17H2,1H3,(H,34,38)
• InChIKey: NIRHXDKQVYFKGJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.54
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(oxetan-3-yl)anilino]acetamide?

The IUPAC name of N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(oxetan-3-yl)anilino]acetamide (CID 134176418) is N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(oxetan-3-yl)anilino]acetamide.

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

The canonical SMILES for N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(oxetan-3-yl)anilino]acetamide is CCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)C2COC2)cc1.

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

The InChIKey is NIRHXDKQVYFKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O5S/c1-2-43(39,40)23-9-7-21(8-10-23)37(22-16-41-17-22)15-26(38)34-20-13-24(31)27(25(32)14-20)30(11-12-30)29-35-28(42-36-29)18-3-5-19(33)6-4-18/h3-10,13-14,22H,2,11-12,15-17H2,1H3,(H,34,38).

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

N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(oxetan-3-yl)anilino]acetamide has a molecular weight of 645.54 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(oxetan-3-yl)anilino]acetamide is sourced from PubChem (CID 134176418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).