(2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride

C20H21ClF3N3O2 — CID 120730359

IUPAC(2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
SMILESCl.O=C(C1CC1c1ccccc1OC(F)(F)F)N1CCNCC1c1cccnc1
InChIInChI=1S/C20H20F3N3O2.ClH/c21-20(22,23)28-18-6-2-1-5-14(18)15-10-16(15)19(27)26-9-8-25-12-17(26)13-4-3-7-24-11-13;/h1-7,11,15-17,25H,8-10,12H2;1H
InChIKeyXZDFLJVFISYWLP-UHFFFAOYSA-N
MW427.85 g/mol
LogP3.68
Rot. Bonds4

About (2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride

(2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride (PubChem CID 120730359) has the molecular formula C20H21ClF3N3O2 and a molecular weight of 427.85 g/mol. Its IUPAC name is (2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
PubChem CID120730359
Molecular FormulaC20H21ClF3N3O2
Molecular Weight427.85 g/mol
Exact Mass427.13
IUPAC Name(2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
SMILESCl.O=C(C1CC1c1ccccc1OC(F)(F)F)N1CCNCC1c1cccnc1
InChIInChI=1S/C20H20F3N3O2.ClH/c21-20(22,23)28-18-6-2-1-5-14(18)15-10-16(15)19(27)26-9-8-25-12-17(26)13-4-3-7-24-11-13;/h1-7,11,15-17,25H,8-10,12H2;1H
InChIKeyXZDFLJVFISYWLP-UHFFFAOYSA-N
XLogP3.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120730891
[2-(4-fluorophenyl)cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730770
1-(2-pyridin-3-ylpiperazin-1-yl)-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 120729948
[2-(2,4-dichlorophenyl)cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729008
[2-(3,4-difluorophenyl)cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731899
3-(2-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731728
(2-pyridin-3-ylpiperazin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone;hydrochloride
CID 120730545
1-(2-pyridin-3-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 120729581
N-pyrrolidin-3-yl-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 119449909
(2,4-difluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729758
(3,5-dimethoxy-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731703
3-(2-phenylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120732026

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride?
The IUPAC name of (2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride (CID 120730359) is (2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride.
What is the SMILES notation for (2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride?
The canonical SMILES for (2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride is Cl.O=C(C1CC1c1ccccc1OC(F)(F)F)N1CCNCC1c1cccnc1.
What is the InChIKey of (2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride?
The InChIKey is XZDFLJVFISYWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2.ClH/c21-20(22,23)28-18-6-2-1-5-14(18)15-10-16(15)19(27)26-9-8-25-12-17(26)13-4-3-7-24-11-13;/h1-7,11,15-17,25H,8-10,12H2;1H.
What are the key properties of (2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride?
(2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride has a molecular weight of 427.85 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride is sourced from PubChem (CID 120730359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).