1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane

C18H35F2N3O — CID 176559628

IUPAC1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane
SMILESCC.CCC(=O)N1CCN([C@H]2CCN(CC(C)C)CC2(F)F)CC1
InChIInChI=1S/C16H29F2N3O.C2H6/c1-4-15(22)21-9-7-20(8-10-21)14-5-6-19(11-13(2)3)12-16(14,17)18;1-2/h13-14H,4-12H2,1-3H3;1-2H3/t14-;/m0./s1
InChIKeyGBHBSJOPHQQADA-UQKRIMTDSA-N
MW347.49 g/mol
LogP2.93
Rot. Bonds4

About 1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane

1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane (PubChem CID 176559628) has the molecular formula C18H35F2N3O and a molecular weight of 347.49 g/mol. Its IUPAC name is 1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane.

Molecular Properties

Compound Name1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane
PubChem CID176559628
Molecular FormulaC18H35F2N3O
Molecular Weight347.49 g/mol
Exact Mass347.27
IUPAC Name1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane
SMILESCC.CCC(=O)N1CCN([C@H]2CCN(CC(C)C)CC2(F)F)CC1
InChIInChI=1S/C16H29F2N3O.C2H6/c1-4-15(22)21-9-7-20(8-10-21)14-5-6-19(11-13(2)3)12-16(14,17)18;1-2/h13-14H,4-12H2,1-3H3;1-2H3/t14-;/m0./s1
InChIKeyGBHBSJOPHQQADA-UQKRIMTDSA-N
XLogP2.93
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.93
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
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
2,2,3,3,3-Pentafluoro-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 108094617
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-(4,4-Difluoro-[1,4'-bipiperidin]-1'-yl)ethanone
CID 121184638
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane?
The IUPAC name of 1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane (CID 176559628) is 1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane.
What is the SMILES notation for 1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane?
The canonical SMILES for 1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane is CC.CCC(=O)N1CCN([C@H]2CCN(CC(C)C)CC2(F)F)CC1.
What is the InChIKey of 1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane?
The InChIKey is GBHBSJOPHQQADA-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H29F2N3O.C2H6/c1-4-15(22)21-9-7-20(8-10-21)14-5-6-19(11-13(2)3)12-16(14,17)18;1-2/h13-14H,4-12H2,1-3H3;1-2H3/t14-;/m0./s1.
What are the key properties of 1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane?
1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane has a molecular weight of 347.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane is sourced from PubChem (CID 176559628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).