(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

C22H28F3N3O3 — CID 24816667

IUPAC(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCC1=C(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)OCCO1
InChIInChI=1S/C22H28F3N3O3/c1-16-20(31-13-12-30-16)21(29)28-7-3-6-19(15-28)27-10-8-26(9-11-27)18-5-2-4-17(14-18)22(23,24)25/h2,4-5,14,19H,3,6-13,15H2,1H3
InChIKeyZJGVZQOHKVLVAG-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.10
Rot. Bonds3

About (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24816667) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID24816667
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCC1=C(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)OCCO1
InChIInChI=1S/C22H28F3N3O3/c1-16-20(31-13-12-30-16)21(29)28-7-3-6-19(15-28)27-10-8-26(9-11-27)18-5-2-4-17(14-18)22(23,24)25/h2,4-5,14,19H,3,6-13,15H2,1H3
InChIKeyZJGVZQOHKVLVAG-UHFFFAOYSA-N
XLogP3.10
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-4H-pyran-4-one
CID 1478125
2-Methoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;hydrochloride
CID 16192820
2-((6-((4-benzylpiperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-(m-tolyl)acetamide
CID 18575664
1-(1-Acetylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 23723911
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 24983022
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 17443379
2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)-N-(m-tolyl)acetamide
CID 18575665
1-{1-[(3-Methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine
CID 24791458
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 25332065
3-[2-[4-(3,5-Dimethylphenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
CID 162646485
2-(4-Methylpiperazin-1-yl)ethyl 4-(3-trifluoromethyl-phenyl)piperazine-1-carboxylate
CID 42635623
2-Methoxy-1-{4-[3-(trifluoromethyl)phenyl]piperazinyl}ethan-1-one
CID 807913

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 24816667) is (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is CC1=C(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)OCCO1.
What is the InChIKey of (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is ZJGVZQOHKVLVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-16-20(31-13-12-30-16)21(29)28-7-3-6-19(15-28)27-10-8-26(9-11-27)18-5-2-4-17(14-18)22(23,24)25/h2,4-5,14,19H,3,6-13,15H2,1H3.
What are the key properties of (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 439.48 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24816667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).