(2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride

C19H22Cl2F3N3O2 — CID 120571397

IUPAC(2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride
SMILESCC1NCCN(C(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1C.Cl.Cl
InChIInChI=1S/C19H20F3N3O2.2ClH/c1-12-13(2)25(10-9-23-12)18(26)14-3-6-16(7-4-14)27-17-8-5-15(11-24-17)19(20,21)22;;/h3-8,11-13,23H,9-10H2,1-2H3;2*1H
InChIKeyLLZQKIUGPOEVNI-UHFFFAOYSA-N
MW452.30 g/mol
LogP4.56
Rot. Bonds3

About (2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride

(2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride (PubChem CID 120571397) has the molecular formula C19H22Cl2F3N3O2 and a molecular weight of 452.30 g/mol. Its IUPAC name is (2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name(2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride
PubChem CID120571397
Molecular FormulaC19H22Cl2F3N3O2
Molecular Weight452.30 g/mol
Exact Mass451.10
IUPAC Name(2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride
SMILESCC1NCCN(C(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1C.Cl.Cl
InChIInChI=1S/C19H20F3N3O2.2ClH/c1-12-13(2)25(10-9-23-12)18(26)14-3-6-16(7-4-14)27-17-8-5-15(11-24-17)19(20,21)22;;/h3-8,11-13,23H,9-10H2,1-2H3;2*1H
InChIKeyLLZQKIUGPOEVNI-UHFFFAOYSA-N
XLogP4.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

(2,3-dimethylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 120571312
(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571764
pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
1-(2,3-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 120571561
[4-(methylaminomethyl)piperidin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 119546141
(2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 120570699
(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124610315
N-pyrrolidin-3-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 119453360
N-(2-piperazin-1-ylethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;dihydrochloride
CID 119448381
(2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 120573034
N-(1-propan-2-ylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24532478

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride?
The IUPAC name of (2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride (CID 120571397) is (2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride.
What is the SMILES notation for (2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride?
The canonical SMILES for (2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride is CC1NCCN(C(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1C.Cl.Cl.
What is the InChIKey of (2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride?
The InChIKey is LLZQKIUGPOEVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2.2ClH/c1-12-13(2)25(10-9-23-12)18(26)14-3-6-16(7-4-14)27-17-8-5-15(11-24-17)19(20,21)22;;/h3-8,11-13,23H,9-10H2,1-2H3;2*1H.
What are the key properties of (2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride?
(2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride has a molecular weight of 452.30 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 120571397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).