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

C17H31F2N3O — CID 177300837

IUPAC1-[4-[(3,3-difluoro-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(CN2CCN(C(C)C)C(F)(F)C2)CC1
InChIInChI=1S/C17H31F2N3O/c1-13(2)16(23)21-7-5-15(6-8-21)11-20-9-10-22(14(3)4)17(18,19)12-20/h13-15H,5-12H2,1-4H3
InChIKeyIEICZVHPZIZXNU-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.50
Rot. Bonds4

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

1-[4-[(3,3-difluoro-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 177300837) has the molecular formula C17H31F2N3O and a molecular weight of 331.45 g/mol. Its IUPAC name is 1-[4-[(3,3-difluoro-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3,3-difluoro-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID177300837
Molecular FormulaC17H31F2N3O
Molecular Weight331.45 g/mol
Exact Mass331.24
IUPAC Name1-[4-[(3,3-difluoro-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(CN2CCN(C(C)C)C(F)(F)C2)CC1
InChIInChI=1S/C17H31F2N3O/c1-13(2)16(23)21-7-5-15(6-8-21)11-20-9-10-22(14(3)4)17(18,19)12-20/h13-15H,5-12H2,1-4H3
InChIKeyIEICZVHPZIZXNU-UHFFFAOYSA-N
XLogP2.50
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(1-cyclopentyl-3-piperidinyl)methyl]-4,4,4-trifluoro-N-[2-(1-piperidinyl)ethyl]butanamide
CID 45227748
N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 53501869
N,N-dimethyl-2-[4-(trifluoromethyl)piperidin-1-yl]propanamide
CID 72115498
1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 100740257
[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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,3-difluoro-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(3,3-difluoro-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one (CID 177300837) is 1-[4-[(3,3-difluoro-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(3,3-difluoro-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(3,3-difluoro-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(CN2CCN(C(C)C)C(F)(F)C2)CC1.
What is the InChIKey of 1-[4-[(3,3-difluoro-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is IEICZVHPZIZXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F2N3O/c1-13(2)16(23)21-7-5-15(6-8-21)11-20-9-10-22(14(3)4)17(18,19)12-20/h13-15H,5-12H2,1-4H3.
What are the key properties of 1-[4-[(3,3-difluoro-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[(3,3-difluoro-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 331.45 g/mol, XLogP of 2.50, 4 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-4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 177300837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).