[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone

C26H24F4N2O4S — CID 59822742

IUPAC[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(COC(F)F)cc3F)CC2)c1
InChIInChI=1S/C26H24F4N2O4S/c1-37(34,35)20-7-8-21(18-3-5-19(27)6-4-18)22(15-20)25(33)32-12-10-31(11-13-32)24-9-2-17(14-23(24)28)16-36-26(29)30/h2-9,14-15,26H,10-13,16H2,1H3
InChIKeyPWKBWDUBVVGIQF-UHFFFAOYSA-N
MW536.55 g/mol
LogP4.74
Rot. Bonds7

About [4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone

[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone (PubChem CID 59822742) has the molecular formula C26H24F4N2O4S and a molecular weight of 536.55 g/mol. Its IUPAC name is [4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
PubChem CID59822742
Molecular FormulaC26H24F4N2O4S
Molecular Weight536.55 g/mol
Exact Mass536.14
IUPAC Name[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(COC(F)F)cc3F)CC2)c1
InChIInChI=1S/C26H24F4N2O4S/c1-37(34,35)20-7-8-21(18-3-5-19(27)6-4-18)22(15-20)25(33)32-12-10-31(11-13-32)24-9-2-17(14-23(24)28)16-36-26(29)30/h2-9,14-15,26H,10-13,16H2,1H3
InChIKeyPWKBWDUBVVGIQF-UHFFFAOYSA-N
XLogP4.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(1-ethoxyethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822782
[4-[4-(1,3-dihydroxypropyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 69248589
[4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11854289
[4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11853528
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11857190
N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide
CID 59822703
[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]methanone
CID 11853769
[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822756
2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
CID 59822719
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
CID 91177987
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 11857189
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(1,1,1,3-tetrafluoro-2-methoxypropan-2-yl)phenyl]piperazin-1-yl]methanone
CID 71056623

Frequently Asked Questions

What is the IUPAC name of [4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The IUPAC name of [4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone (CID 59822742) is [4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for [4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The canonical SMILES for [4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone is CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(COC(F)F)cc3F)CC2)c1.
What is the InChIKey of [4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The InChIKey is PWKBWDUBVVGIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O4S/c1-37(34,35)20-7-8-21(18-3-5-19(27)6-4-18)22(15-20)25(33)32-12-10-31(11-13-32)24-9-2-17(14-23(24)28)16-36-26(29)30/h2-9,14-15,26H,10-13,16H2,1H3.
What are the key properties of [4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone has a molecular weight of 536.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 59822742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).