[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

C20H21ClF3N3O4S — CID 55742011

IUPAC[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc(OCC(F)(F)F)c(Cl)c3)CC2)c(C)c1
InChIInChI=1S/C20H21ClF3N3O4S/c1-13-3-4-17(14(2)9-13)32(29,30)27-7-5-26(6-8-27)19(28)15-10-16(21)18(25-11-15)31-12-20(22,23)24/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyHOOKMAFNQNBINF-UHFFFAOYSA-N
MW491.92 g/mol
LogP3.44
Rot. Bonds5

About [5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55742011) has the molecular formula C20H21ClF3N3O4S and a molecular weight of 491.92 g/mol. Its IUPAC name is [5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID55742011
Molecular FormulaC20H21ClF3N3O4S
Molecular Weight491.92 g/mol
Exact Mass491.09
IUPAC Name[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc(OCC(F)(F)F)c(Cl)c3)CC2)c(C)c1
InChIInChI=1S/C20H21ClF3N3O4S/c1-13-3-4-17(14(2)9-13)32(29,30)27-7-5-26(6-8-27)19(28)15-10-16(21)18(25-11-15)31-12-20(22,23)24/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyHOOKMAFNQNBINF-UHFFFAOYSA-N
XLogP3.44
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.92
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 55507539
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 4807363
(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083
(5-chlorothiophen-2-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4808834
N-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 46407162
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone
CID 17470269
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7702336
[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55862141
2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9011607
[4-(benzimidazol-1-yl)phenyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17438768
[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26112095

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 55742011) is [5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc(OCC(F)(F)F)c(Cl)c3)CC2)c(C)c1.
What is the InChIKey of [5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is HOOKMAFNQNBINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O4S/c1-13-3-4-17(14(2)9-13)32(29,30)27-7-5-26(6-8-27)19(28)15-10-16(21)18(25-11-15)31-12-20(22,23)24/h3-4,9-11H,5-8,12H2,1-2H3.
What are the key properties of [5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 491.92 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55742011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).