1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C20H20F3N3O3S — CID 55574752

IUPAC1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-29-16-5-2-14(3-6-16)19(28)26-10-8-25(9-11-26)18(27)13-30-17-7-4-15(12-24-17)20(21,22)23/h2-7,12H,8-11,13H2,1H3
InChIKeyYCIJUGWEPYBKQU-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.19
Rot. Bonds5

About 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 55574752) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID55574752
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-29-16-5-2-14(3-6-16)19(28)26-10-8-25(9-11-26)18(27)13-30-17-7-4-15(12-24-17)20(21,22)23/h2-7,12H,8-11,13H2,1H3
InChIKeyYCIJUGWEPYBKQU-UHFFFAOYSA-N
XLogP3.19
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55917636
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 134029085
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867812
4-methoxy-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 41136027
[6-[3-(4-methoxyphenoxy)propylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 55578558
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55364600
pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone
CID 55670291
1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 31889040
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 78796902
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 55574752) is 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is COc1ccc(C(=O)N2CCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is YCIJUGWEPYBKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-29-16-5-2-14(3-6-16)19(28)26-10-8-25(9-11-26)18(27)13-30-17-7-4-15(12-24-17)20(21,22)23/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 439.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 55574752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).