3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C24H28F2N4O2 — CID 24817474

IUPAC3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCC1CCCN(C(=O)c2ccc(F)c(F)c2)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H28F2N4O2/c25-20-8-7-19(16-21(20)26)24(32)30-11-3-4-18(17-30)6-9-23(31)29-14-12-28(13-15-29)22-5-1-2-10-27-22/h1-2,5,7-8,10,16,18H,3-4,6,9,11-15,17H2
InChIKeyCDUWBSIYKWRZEZ-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.34
Rot. Bonds5

About 3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 24817474) has the molecular formula C24H28F2N4O2 and a molecular weight of 442.51 g/mol. Its IUPAC name is 3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID24817474
Molecular FormulaC24H28F2N4O2
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Name3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCC1CCCN(C(=O)c2ccc(F)c(F)c2)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H28F2N4O2/c25-20-8-7-19(16-21(20)26)24(32)30-11-3-4-18(17-30)6-9-23(31)29-14-12-28(13-15-29)22-5-1-2-10-27-22/h1-2,5,7-8,10,16,18H,3-4,6,9,11-15,17H2
InChIKeyCDUWBSIYKWRZEZ-UHFFFAOYSA-N
XLogP3.34
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

3-[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 25308182
3-[1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 24817468
3-(1-acetylpiperidin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 72912225
3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 45220072
3-[1-(2,3-dimethylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 24818863
1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one
CID 126436917
3-[(3R)-1-(1H-indazole-3-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 42291079
3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 25365297
3-[(3S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 26396024
6-[(3R)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidin-1-yl]pyridine-3-carboxamide
CID 29086450
3-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 97283542
3-[1-(2-hydroxyethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 72923350

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 24817474) is 3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCC1CCCN(C(=O)c2ccc(F)c(F)c2)C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is CDUWBSIYKWRZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O2/c25-20-8-7-19(16-21(20)26)24(32)30-11-3-4-18(17-30)6-9-23(31)29-14-12-28(13-15-29)22-5-1-2-10-27-22/h1-2,5,7-8,10,16,18H,3-4,6,9,11-15,17H2.
What are the key properties of 3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 442.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 24817474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).