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

C24H27F4N3O4S — CID 59793635

IUPAC[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCCC(O)C2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C24H27F4N3O4S/c1-36(34,35)18-5-7-21(31-8-2-3-17(32)15-31)19(14-18)23(33)30-11-9-29(10-12-30)22-6-4-16(13-20(22)25)24(26,27)28/h4-7,13-14,17,32H,2-3,8-12,15H2,1H3
InChIKeyGCVMNFRNQCFNIZ-UHFFFAOYSA-N
MW529.56 g/mol
LogP3.17
Rot. Bonds4

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

[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone (PubChem CID 59793635) has the molecular formula C24H27F4N3O4S and a molecular weight of 529.56 g/mol. Its IUPAC name is [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
PubChem CID59793635
Molecular FormulaC24H27F4N3O4S
Molecular Weight529.56 g/mol
Exact Mass529.17
IUPAC Name[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCCC(O)C2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C24H27F4N3O4S/c1-36(34,35)18-5-7-21(31-8-2-3-17(32)15-31)19(14-18)23(33)30-11-9-29(10-12-30)22-6-4-16(13-20(22)25)24(26,27)28/h4-7,13-14,17,32H,2-3,8-12,15H2,1H3
InChIKeyGCVMNFRNQCFNIZ-UHFFFAOYSA-N
XLogP3.17
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-iodo-5-methylsulfonylphenyl)methanone
CID 59793591
4-(3-hydroxypiperidin-1-yl)-N-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 59793510
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91083137
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 11421212
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol
CID 47015654
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839
1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793671
(2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853746
1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793607

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone?
The IUPAC name of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone (CID 59793635) is [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone?
The canonical SMILES for [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone is CS(=O)(=O)c1ccc(N2CCCC(O)C2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)c1.
What is the InChIKey of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone?
The InChIKey is GCVMNFRNQCFNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O4S/c1-36(34,35)18-5-7-21(31-8-2-3-17(32)15-31)19(14-18)23(33)30-11-9-29(10-12-30)22-6-4-16(13-20(22)25)24(26,27)28/h4-7,13-14,17,32H,2-3,8-12,15H2,1H3.
What are the key properties of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone?
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone has a molecular weight of 529.56 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 59793635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).