1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one

C21H24F3N3O4S — CID 155567607

IUPAC1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
SMILESCOc1cccc(N2CCN(C(=O)C(C)(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C21H24F3N3O4S/c1-20(2,32(29,30)18-8-7-15(14-25-18)21(22,23)24)19(28)27-11-9-26(10-12-27)16-5-4-6-17(13-16)31-3/h4-8,13-14H,9-12H2,1-3H3
InChIKeyIQQZNMYGWYNLQU-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.01
Rot. Bonds5

About 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one

1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one (PubChem CID 155567607) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
PubChem CID155567607
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
SMILESCOc1cccc(N2CCN(C(=O)C(C)(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C21H24F3N3O4S/c1-20(2,32(29,30)18-8-7-15(14-25-18)21(22,23)24)19(28)27-11-9-26(10-12-27)16-5-4-6-17(13-16)31-3/h4-8,13-14H,9-12H2,1-3H3
InChIKeyIQQZNMYGWYNLQU-UHFFFAOYSA-N
XLogP3.01
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
CID 155522929
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
CID 155539883
2-(4-fluorophenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 38574818
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
[4-(3-methoxyphenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 38602896
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
2-(4-chlorophenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 7551162
3-methoxy-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 4877073
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55917636
4-[4-(3-methoxyphenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 133313294
(1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23306855
(7-methoxythieno[2,3-b]quinolin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 15990488

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The IUPAC name of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one (CID 155567607) is 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one.
What is the SMILES notation for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The canonical SMILES for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one is COc1cccc(N2CCN(C(=O)C(C)(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The InChIKey is IQQZNMYGWYNLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-20(2,32(29,30)18-8-7-15(14-25-18)21(22,23)24)19(28)27-11-9-26(10-12-27)16-5-4-6-17(13-16)31-3/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one has a molecular weight of 471.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one is sourced from PubChem (CID 155567607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).