1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one

C16H29F2N3O — CID 176559603

IUPAC1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(N2CCN(C(C)C)CC2)C(F)(F)C1
InChIInChI=1S/C16H29F2N3O/c1-12(2)15(22)21-6-5-14(16(17,18)11-21)20-9-7-19(8-10-20)13(3)4/h12-14H,5-11H2,1-4H3
InChIKeyGFDQIMQRFXLPKE-UHFFFAOYSA-N
MW317.42 g/mol
LogP1.90
Rot. Bonds3

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

1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 176559603) has the molecular formula C16H29F2N3O and a molecular weight of 317.42 g/mol. Its IUPAC name is 1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one
PubChem CID176559603
Molecular FormulaC16H29F2N3O
Molecular Weight317.42 g/mol
Exact Mass317.23
IUPAC Name1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(N2CCN(C(C)C)CC2)C(F)(F)C1
InChIInChI=1S/C16H29F2N3O/c1-12(2)15(22)21-6-5-14(16(17,18)11-21)20-9-7-19(8-10-20)13(3)4/h12-14H,5-11H2,1-4H3
InChIKeyGFDQIMQRFXLPKE-UHFFFAOYSA-N
XLogP1.90
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-Trifluoro-1-(4-(piperidin-1-yl)piperidin-1-yl)ethanone
CID 24744899
2-[2,2-Dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 75443707
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
2,2,3,3,3-Pentafluoro-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 108094617
1-[1-(Trifluoromethyl)piperidin-3-yl]piperidin-2-one
CID 67034641
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
2-(4,4-Difluoropiperidin-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 117710780
(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-(4,4-Difluoro-[1,4'-bipiperidin]-1'-yl)ethanone
CID 121184638

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one (CID 176559603) is 1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(N2CCN(C(C)C)CC2)C(F)(F)C1.
What is the InChIKey of 1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is GFDQIMQRFXLPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F2N3O/c1-12(2)15(22)21-6-5-14(16(17,18)11-21)20-9-7-19(8-10-20)13(3)4/h12-14H,5-11H2,1-4H3.
What are the key properties of 1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one?
1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 317.42 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 176559603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).