1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride

C19H29Cl2F2N3O — CID 119887880

IUPAC1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCN(c2cc(F)ccc2F)CC1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C19H27F2N3O.2ClH/c1-14(15-3-2-6-22-13-15)11-19(25)24-9-7-23(8-10-24)18-12-16(20)4-5-17(18)21;;/h4-5,12,14-15,22H,2-3,6-11,13H2,1H3;2*1H
InChIKeyPPIRWRNULZJAES-UHFFFAOYSA-N
MW424.36 g/mol
LogP3.48
Rot. Bonds4

About 1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride

1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (PubChem CID 119887880) has the molecular formula C19H29Cl2F2N3O and a molecular weight of 424.36 g/mol. Its IUPAC name is 1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
PubChem CID119887880
Molecular FormulaC19H29Cl2F2N3O
Molecular Weight424.36 g/mol
Exact Mass423.17
IUPAC Name1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCN(c2cc(F)ccc2F)CC1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C19H27F2N3O.2ClH/c1-14(15-3-2-6-22-13-15)11-19(25)24-9-7-23(8-10-24)18-12-16(20)4-5-17(18)21;;/h4-5,12,14-15,22H,2-3,6-11,13H2,1H3;2*1H
InChIKeyPPIRWRNULZJAES-UHFFFAOYSA-N
XLogP3.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119828392
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119828393
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
N-(4-fluorophenyl)-2-[4-(3-piperidin-3-ylbutanoyl)piperazin-1-yl]acetamide
CID 119833319
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669
1-(4-fluorophenyl)-3-[1-(3-piperidin-3-ylbutanoyl)piperidin-4-yl]urea
CID 119734445
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119834174
1-(4-cyclopropylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119843625
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119724457
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119715757
1-(4-cyclobutylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119887174
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119780448

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (CID 119887880) is 1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is CC(CC(=O)N1CCN(c2cc(F)ccc2F)CC1)C1CCCNC1.Cl.Cl.
What is the InChIKey of 1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The InChIKey is PPIRWRNULZJAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O.2ClH/c1-14(15-3-2-6-22-13-15)11-19(25)24-9-7-23(8-10-24)18-12-16(20)4-5-17(18)21;;/h4-5,12,14-15,22H,2-3,6-11,13H2,1H3;2*1H.
What are the key properties of 1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride has a molecular weight of 424.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119887880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).