2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one

C18H19ClFN3O2 — CID 120728927

IUPAC2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
SMILESCC(Oc1ccc(F)cc1Cl)C(=O)N1CCNCC1c1cccnc1
InChIInChI=1S/C18H19ClFN3O2/c1-12(25-17-5-4-14(20)9-15(17)19)18(24)23-8-7-22-11-16(23)13-3-2-6-21-10-13/h2-6,9-10,12,16,22H,7-8,11H2,1H3
InChIKeyZTVOBCREOXUUPS-UHFFFAOYSA-N
MW363.82 g/mol
LogP2.81
Rot. Bonds4

About 2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one

2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one (PubChem CID 120728927) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
PubChem CID120728927
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Name2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
SMILESCC(Oc1ccc(F)cc1Cl)C(=O)N1CCNCC1c1cccnc1
InChIInChI=1S/C18H19ClFN3O2/c1-12(25-17-5-4-14(20)9-15(17)19)18(24)23-8-7-22-11-16(23)13-3-2-6-21-10-13/h2-6,9-10,12,16,22H,7-8,11H2,1H3
InChIKeyZTVOBCREOXUUPS-UHFFFAOYSA-N
XLogP2.81
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120732044
2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120730039
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 120737414
2-ethyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731770
3-(3-chloro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732081
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one;dihydrochloride
CID 120735492
3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732515
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-yloxypropan-1-one
CID 120733367
(2,4-difluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729758
4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732685
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
2-(2,4-dichlorophenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120878163

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one (CID 120728927) is 2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one is CC(Oc1ccc(F)cc1Cl)C(=O)N1CCNCC1c1cccnc1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The InChIKey is ZTVOBCREOXUUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2/c1-12(25-17-5-4-14(20)9-15(17)19)18(24)23-8-7-22-11-16(23)13-3-2-6-21-10-13/h2-6,9-10,12,16,22H,7-8,11H2,1H3.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one has a molecular weight of 363.82 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 120728927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).