(3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C18H18F3N3O3S — CID 44611961

IUPAC(3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1cccnc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18F3N3O3S/c1-13-3-2-8-22-16(13)17(25)23-9-11-24(12-10-23)28(26,27)15-6-4-14(5-7-15)18(19,20)21/h2-8H,9-12H2,1H3
InChIKeyMNCORDODJXFOSM-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.56
Rot. Bonds3

About (3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 44611961) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is (3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID44611961
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name(3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1cccnc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18F3N3O3S/c1-13-3-2-8-22-16(13)17(25)23-9-11-24(12-10-23)28(26,27)15-6-4-14(5-7-15)18(19,20)21/h2-8H,9-12H2,1H3
InChIKeyMNCORDODJXFOSM-UHFFFAOYSA-N
XLogP2.56
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 26181706
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
(5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24543644
naphthalen-1-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778582
(3-methoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778551
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26312429
2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55699558
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778
(2-methyl-3-pyridinyl)-[(3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 59161359
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 44611961) is (3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1cccnc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is MNCORDODJXFOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-13-3-2-8-22-16(13)17(25)23-9-11-24(12-10-23)28(26,27)15-6-4-14(5-7-15)18(19,20)21/h2-8H,9-12H2,1H3.
What are the key properties of (3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 413.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 44611961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).