[4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone

C26H26F2N2O4S — CID 11853528

IUPAC[4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCOCc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3cccc(F)c3)CC2)c(F)c1
InChIInChI=1S/C26H26F2N2O4S/c1-34-17-18-6-9-25(24(28)14-18)29-10-12-30(13-11-29)26(31)23-16-21(35(2,32)33)7-8-22(23)19-4-3-5-20(27)15-19/h3-9,14-16H,10-13,17H2,1-2H3
InChIKeyNFMPGNRJVDRCGI-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.14
Rot. Bonds6

About [4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone

[4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone (PubChem CID 11853528) has the molecular formula C26H26F2N2O4S and a molecular weight of 500.57 g/mol. Its IUPAC name is [4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
PubChem CID11853528
Molecular FormulaC26H26F2N2O4S
Molecular Weight500.57 g/mol
Exact Mass500.16
IUPAC Name[4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCOCc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3cccc(F)c3)CC2)c(F)c1
InChIInChI=1S/C26H26F2N2O4S/c1-34-17-18-6-9-25(24(28)14-18)29-10-12-30(13-11-29)26(31)23-16-21(35(2,32)33)7-8-22(23)19-4-3-5-20(27)15-19/h3-9,14-16H,10-13,17H2,1-2H3
InChIKeyNFMPGNRJVDRCGI-UHFFFAOYSA-N
XLogP4.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822742
[4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11854289
[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853721
[4-[4-(1-ethoxyethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822782
[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-(1,3-dihydroxypropyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 69248589
[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447773
1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11856404
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
CID 91177987

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The IUPAC name of [4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone (CID 11853528) is [4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for [4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The canonical SMILES for [4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone is COCc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3cccc(F)c3)CC2)c(F)c1.
What is the InChIKey of [4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The InChIKey is NFMPGNRJVDRCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O4S/c1-34-17-18-6-9-25(24(28)14-18)29-10-12-30(13-11-29)26(31)23-16-21(35(2,32)33)7-8-22(23)19-4-3-5-20(27)15-19/h3-9,14-16H,10-13,17H2,1-2H3.
What are the key properties of [4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone?
[4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone has a molecular weight of 500.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 11853528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).