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

C20H22ClF2N3O2 — CID 120730891

IUPAC[2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC1c1ccccc1OC(F)F)N1CCNCC1c1cccnc1
InChIInChI=1S/C20H21F2N3O2.ClH/c21-20(22)27-18-6-2-1-5-14(18)15-10-16(15)19(26)25-9-8-24-12-17(25)13-4-3-7-23-11-13;/h1-7,11,15-17,20,24H,8-10,12H2;1H
InChIKeyWUVYWDIGUQPKIZ-UHFFFAOYSA-N
MW409.86 g/mol
LogP3.38
Rot. Bonds5

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

[2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 120730891) has the molecular formula C20H22ClF2N3O2 and a molecular weight of 409.86 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
PubChem CID120730891
Molecular FormulaC20H22ClF2N3O2
Molecular Weight409.86 g/mol
Exact Mass409.14
IUPAC Name[2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC1c1ccccc1OC(F)F)N1CCNCC1c1cccnc1
InChIInChI=1S/C20H21F2N3O2.ClH/c21-20(22)27-18-6-2-1-5-14(18)15-10-16(15)19(26)25-9-8-24-12-17(25)13-4-3-7-23-11-13;/h1-7,11,15-17,20,24H,8-10,12H2;1H
InChIKeyWUVYWDIGUQPKIZ-UHFFFAOYSA-N
XLogP3.38
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-pyridin-3-ylpiperazin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
CID 120730359
[2-(4-fluorophenyl)cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730770
[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
1-[[2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120754669
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
(3-chloro-5-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731063
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
(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
1-(2-pyridin-3-ylpiperazin-1-yl)-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 120729948

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (CID 120730891) is [2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is Cl.O=C(C1CC1c1ccccc1OC(F)F)N1CCNCC1c1cccnc1.
What is the InChIKey of [2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is WUVYWDIGUQPKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2.ClH/c21-20(22)27-18-6-2-1-5-14(18)15-10-16(15)19(26)25-9-8-24-12-17(25)13-4-3-7-23-11-13;/h1-7,11,15-17,20,24H,8-10,12H2;1H.
What are the key properties of [2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
[2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 409.86 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)phenyl]cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120730891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).