(2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone

C20H20F3N3O2S — CID 55996701

IUPAC(2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
SMILESCCSc1cc(C(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)ccn1
InChIInChI=1S/C20H20F3N3O2S/c1-2-29-17-13-14(7-8-24-17)18(27)25-9-11-26(12-10-25)19(28)15-5-3-4-6-16(15)20(21,22)23/h3-8,13H,2,9-12H2,1H3
InChIKeyICRDGJXIYGDBPP-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.81
Rot. Bonds4

About (2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone

(2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone (PubChem CID 55996701) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is (2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
PubChem CID55996701
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name(2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
SMILESCCSc1cc(C(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)ccn1
InChIInChI=1S/C20H20F3N3O2S/c1-2-29-17-13-14(7-8-24-17)18(27)25-9-11-26(12-10-25)19(28)15-5-3-4-6-16(15)20(21,22)23/h3-8,13H,2,9-12H2,1H3
InChIKeyICRDGJXIYGDBPP-UHFFFAOYSA-N
XLogP3.81
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(1-ethylimidazol-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 25284890
(3,4-difluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 46424509
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55558490
N-[1-(2-ethylsulfanylpyridine-4-carbonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 51128893
[4-(diethylaminomethyl)phenyl]-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 55652403
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
(4-hydroxy-4-methylpiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 80707552
(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108544244
[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543533
2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 66953178
butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569491
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 13298543

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The IUPAC name of (2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone (CID 55996701) is (2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone is CCSc1cc(C(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)ccn1.
What is the InChIKey of (2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The InChIKey is ICRDGJXIYGDBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-2-29-17-13-14(7-8-24-17)18(27)25-9-11-26(12-10-25)19(28)15-5-3-4-6-16(15)20(21,22)23/h3-8,13H,2,9-12H2,1H3.
What are the key properties of (2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
(2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone has a molecular weight of 423.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55996701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).