2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone

C24H25F4N3O5S — CID 11671119

IUPAC2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(=O)C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C24H25F4N3O5S/c1-37(34,35)17-3-5-20(30-10-12-36-13-11-30)18(15-17)23(33)31-8-6-29(7-9-31)21-4-2-16(14-19(21)25)22(32)24(26,27)28/h2-5,14-15H,6-13H2,1H3
InChIKeyFBFUDVHGIGTDTN-UHFFFAOYSA-N
MW543.54 g/mol
LogP2.77
Rot. Bonds5

About 2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone

2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 11671119) has the molecular formula C24H25F4N3O5S and a molecular weight of 543.54 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
PubChem CID11671119
Molecular FormulaC24H25F4N3O5S
Molecular Weight543.54 g/mol
Exact Mass543.15
IUPAC Name2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(=O)C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C24H25F4N3O5S/c1-37(34,35)17-3-5-20(30-10-12-36-13-11-30)18(15-17)23(33)31-8-6-29(7-9-31)21-4-2-16(14-19(21)25)22(32)24(26,27)28/h2-5,14-15H,6-13H2,1H3
InChIKeyFBFUDVHGIGTDTN-UHFFFAOYSA-N
XLogP2.77
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793736
3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 11421212
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone
CID 11488879
[4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
CID 143289185
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
1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793671
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-iodo-5-methylsulfonylphenyl)methanone
CID 59793591
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793607
1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 69037825
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone (CID 11671119) is 2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(=O)C(F)(F)F)cc3F)CC2)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is FBFUDVHGIGTDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O5S/c1-37(34,35)17-3-5-20(30-10-12-36-13-11-30)18(15-17)23(33)31-8-6-29(7-9-31)21-4-2-16(14-19(21)25)22(32)24(26,27)28/h2-5,14-15H,6-13H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone?
2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 543.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 11671119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).