N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide

C22H22ClF3N6O3S — CID 145239808

About N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide

N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide (PubChem CID 145239808) has the molecular formula C22H22ClF3N6O3S and a molecular weight of 542.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide
• PubChem CID: 145239808
• Molecular Formula: C22H22ClF3N6O3S
• Molecular Weight: 542.97 g/mol
• Exact Mass: 542.11
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide
• SMILES: O=S(N1CCN(C2COC2)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C22H22ClF3N6O3S/c23-18-9-16(3-4-19(18)24)32(36(33)31-7-5-30(6-8-31)17-12-34-13-17)11-15-2-1-14(10-27-15)21-28-29-22(35-21)20(25)26/h1-4,9-10,17,20H,5-8,11-13H2
• InChIKey: MKXAFCHWZWRWOF-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 87.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.97
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide (CID 145239808) is N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide is O=S(N1CCN(C2COC2)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccc(F)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide?

The InChIKey is MKXAFCHWZWRWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O3S/c23-18-9-16(3-4-19(18)24)32(36(33)31-7-5-30(6-8-31)17-12-34-13-17)11-15-2-1-14(10-27-15)21-28-29-22(35-21)20(25)26/h1-4,9-10,17,20H,5-8,11-13H2.

What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide?

N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide has a molecular weight of 542.97 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfinamide is sourced from PubChem (CID 145239808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).