(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone

C22H25F3N4O4S — CID 11488879

IUPAC(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1
InChIInChI=1S/C22H25F3N4O4S/c1-34(31,32)17-3-4-19(28-10-12-33-13-11-28)18(14-17)21(30)29-8-6-27(7-9-29)16-2-5-20(26-15-16)22(23,24)25/h2-5,14-15H,6-13H2,1H3
InChIKeyZSDXDUDIGQHOBI-UHFFFAOYSA-N
MW498.53 g/mol
LogP2.30
Rot. Bonds4

About (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone

(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone (PubChem CID 11488879) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone
PubChem CID11488879
Molecular FormulaC22H25F3N4O4S
Molecular Weight498.53 g/mol
Exact Mass498.15
IUPAC Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1
InChIInChI=1S/C22H25F3N4O4S/c1-34(31,32)17-3-4-19(28-10-12-33-13-11-28)18(14-17)21(30)29-8-6-27(7-9-29)16-2-5-20(26-15-16)22(23,24)25/h2-5,14-15H,6-13H2,1H3
InChIKeyZSDXDUDIGQHOBI-UHFFFAOYSA-N
XLogP2.30
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11671119
(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;1-[4-(trifluoromethyl)phenyl]piperazine
CID 159981198
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
3-[4-(3-fluoro-4-methylphenyl)piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 71163796
(2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853746
3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid
CID 149431802
[2-(1-methylcyclopropyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853676
(2-ethylsulfanyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 58668953
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635
N-(5-morpholin-4-yl-2-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 38143196
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone (CID 11488879) is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1.
What is the InChIKey of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is ZSDXDUDIGQHOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c1-34(31,32)17-3-4-19(28-10-12-33-13-11-28)18(14-17)21(30)29-8-6-27(7-9-29)16-2-5-20(26-15-16)22(23,24)25/h2-5,14-15H,6-13H2,1H3.
What are the key properties of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone?
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 498.53 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11488879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).