1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one

C20H27F2N3O2 — CID 119756701

IUPAC1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1)C1CCNCC1
InChIInChI=1S/C20H27F2N3O2/c1-14(15-5-7-23-8-6-15)13-18(26)24-9-11-25(12-10-24)20(27)19-16(21)3-2-4-17(19)22/h2-4,14-15,23H,5-13H2,1H3
InChIKeyBDMZIMFSNMFVQD-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.28
Rot. Bonds4

About 1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one

1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one (PubChem CID 119756701) has the molecular formula C20H27F2N3O2 and a molecular weight of 379.45 g/mol. Its IUPAC name is 1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
PubChem CID119756701
Molecular FormulaC20H27F2N3O2
Molecular Weight379.45 g/mol
Exact Mass379.21
IUPAC Name1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1)C1CCNCC1
InChIInChI=1S/C20H27F2N3O2/c1-14(15-5-7-23-8-6-15)13-18(26)24-9-11-25(12-10-24)20(27)19-16(21)3-2-4-17(19)22/h2-4,14-15,23H,5-13H2,1H3
InChIKeyBDMZIMFSNMFVQD-UHFFFAOYSA-N
XLogP2.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119710258
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119720804
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119843578
3-piperidin-4-yl-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]butan-1-one
CID 119787917
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119828414
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119307957
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 119827988
1-(4-phenylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119703057
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119834691
(2,6-difluorophenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119931000
2,6-difluoro-N-[2-(3-piperidin-4-ylbutanoylamino)ethyl]benzamide
CID 119785718

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
The IUPAC name of 1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one (CID 119756701) is 1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one.
What is the SMILES notation for 1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
The canonical SMILES for 1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one is CC(CC(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1)C1CCNCC1.
What is the InChIKey of 1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
The InChIKey is BDMZIMFSNMFVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O2/c1-14(15-5-7-23-8-6-15)13-18(26)24-9-11-25(12-10-24)20(27)19-16(21)3-2-4-17(19)22/h2-4,14-15,23H,5-13H2,1H3.
What are the key properties of 1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one has a molecular weight of 379.45 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one is sourced from PubChem (CID 119756701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).