1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one

C18H33F2N3O — CID 176559167

IUPAC1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCN(C2CCN(CC(C)C)CC2(F)F)CC1
InChIInChI=1S/C18H33F2N3O/c1-5-15(4)17(24)23-10-8-22(9-11-23)16-6-7-21(12-14(2)3)13-18(16,19)20/h14-16H,5-13H2,1-4H3
InChIKeyYVNDWUYRGJIZPR-UHFFFAOYSA-N
MW345.48 g/mol
LogP2.54
Rot. Bonds5

About 1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one

1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one (PubChem CID 176559167) has the molecular formula C18H33F2N3O and a molecular weight of 345.48 g/mol. Its IUPAC name is 1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one
PubChem CID176559167
Molecular FormulaC18H33F2N3O
Molecular Weight345.48 g/mol
Exact Mass345.26
IUPAC Name1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCN(C2CCN(CC(C)C)CC2(F)F)CC1
InChIInChI=1S/C18H33F2N3O/c1-5-15(4)17(24)23-10-8-22(9-11-23)16-6-7-21(12-14(2)3)13-18(16,19)20/h14-16H,5-13H2,1-4H3
InChIKeyYVNDWUYRGJIZPR-UHFFFAOYSA-N
XLogP2.54
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one with MolForge

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Related Compounds

N-[(1-cyclopentyl-3-piperidinyl)methyl]-4,4,4-trifluoro-N-[2-(1-piperidinyl)ethyl]butanamide
CID 45227748
[1-(2,2-Difluoroethyl)piperidin-3-yl]-(2,4,5-trimethylpiperazin-1-yl)methanone
CID 132318448
N-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 164632263
N-[(3S)-1-(2-ethylbutanoyl)piperidin-3-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 164636914
1-[4-(4-Ethylpiperidin-1-yl)piperidin-1-yl]-2,2-difluoropropan-1-one
CID 117617389
1-[4-(4-Ethylpiperidin-1-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 117617721
(1-Tert-butylpiperidin-4-yl)-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]methanone
CID 118531418
(1-Methylpiperidin-4-yl)-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]methanone
CID 118534927
1-[4-[3-(Trifluoromethyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 122269555
1-[4-(4,4-Difluoropiperidin-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 126750240
2,2-Dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 126750478
(1-Tert-butylpiperidin-4-yl)-[4-[2-[(1-tert-butylpiperidin-4-yl)-(2,2,2-trifluoroethyl)amino]ethyl-methylamino]piperidin-1-yl]methanone
CID 129149462

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one (CID 176559167) is 1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1CCN(C2CCN(CC(C)C)CC2(F)F)CC1.
What is the InChIKey of 1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one?
The InChIKey is YVNDWUYRGJIZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2N3O/c1-5-15(4)17(24)23-10-8-22(9-11-23)16-6-7-21(12-14(2)3)13-18(16,19)20/h14-16H,5-13H2,1-4H3.
What are the key properties of 1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one?
1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one has a molecular weight of 345.48 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 176559167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).