4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride

C19H22ClF2N3O — CID 120728910

IUPAC4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCc1ccc(F)c(F)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C19H21F2N3O.ClH/c20-16-7-6-14(11-17(16)21)3-1-5-19(25)24-10-9-23-13-18(24)15-4-2-8-22-12-15;/h2,4,6-8,11-12,18,23H,1,3,5,9-10,13H2;1H
InChIKeyKPZOUXRYFIMSMV-UHFFFAOYSA-N
MW381.85 g/mol
LogP3.28
Rot. Bonds5

About 4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride

4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride (PubChem CID 120728910) has the molecular formula C19H22ClF2N3O and a molecular weight of 381.85 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
PubChem CID120728910
Molecular FormulaC19H22ClF2N3O
Molecular Weight381.85 g/mol
Exact Mass381.14
IUPAC Name4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCc1ccc(F)c(F)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C19H21F2N3O.ClH/c20-16-7-6-14(11-17(16)21)3-1-5-19(25)24-10-9-23-13-18(24)15-4-2-8-22-12-15;/h2,4,6-8,11-12,18,23H,1,3,5,9-10,13H2;1H
InChIKeyKPZOUXRYFIMSMV-UHFFFAOYSA-N
XLogP3.28
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride with MolForge

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Related Compounds

4-(3,4-dichlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120730016
3-(4-chlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732059
3-naphthalen-2-yl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732001
2-(4-butylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730121
3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730560
2-(3-fluoro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731152
1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 120730142
4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731482
4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732685
3-(3-chloro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732081
3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730938
4-cyclohexyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120729739

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride (CID 120728910) is 4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride is Cl.O=C(CCCc1ccc(F)c(F)c1)N1CCNCC1c1cccnc1.
What is the InChIKey of 4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride?
The InChIKey is KPZOUXRYFIMSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O.ClH/c20-16-7-6-14(11-17(16)21)3-1-5-19(25)24-10-9-23-13-18(24)15-4-2-8-22-12-15;/h2,4,6-8,11-12,18,23H,1,3,5,9-10,13H2;1H.
What are the key properties of 4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride?
4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride has a molecular weight of 381.85 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 120728910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).