ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one

C22H45FN2O — CID 177354793

IUPACethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC.CC.CC(C)C(=O)N1CCC(F)(CC2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C18H33FN2O.2C2H6/c1-14(2)17(22)21-11-7-18(19,8-12-21)13-16-5-9-20(10-6-16)15(3)4;2*1-2/h14-16H,5-13H2,1-4H3;2*1-2H3
InChIKeyYIFWUVZPQJQOGL-UHFFFAOYSA-N
MW372.61 g/mol
LogP5.54
Rot. Bonds4

About ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one

ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 177354793) has the molecular formula C22H45FN2O and a molecular weight of 372.61 g/mol. Its IUPAC name is ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Nameethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID177354793
Molecular FormulaC22H45FN2O
Molecular Weight372.61 g/mol
Exact Mass372.35
IUPAC Nameethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC.CC.CC(C)C(=O)N1CCC(F)(CC2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C18H33FN2O.2C2H6/c1-14(2)17(22)21-11-7-18(19,8-12-21)13-16-5-9-20(10-6-16)15(3)4;2*1-2/h14-16H,5-13H2,1-4H3;2*1-2H3
InChIKeyYIFWUVZPQJQOGL-UHFFFAOYSA-N
XLogP5.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

2-methyl-1-[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]propan-1-one
CID 169054534
2-methyl-1-(9-propan-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one
CID 167326865
2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 170613851
1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]ethanone
CID 177354667
1-[4-fluoro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 177302310
1-[4-(aminomethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 42562155
1-(4,4-diethylpiperidin-1-yl)-2-methylpropan-1-one;ethane
CID 91334879
2-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidine-2-carboxylic acid
CID 115103561
1-[4-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]ethanone
CID 166113547
ethane;1-(4-ethylpiperidin-1-yl)-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 176984732
1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 121200732
4-propan-2-yl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]cyclohexan-1-ol
CID 170951892

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one (CID 177354793) is ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one is CC.CC.CC(C)C(=O)N1CCC(F)(CC2CCN(C(C)C)CC2)CC1.
What is the InChIKey of ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is YIFWUVZPQJQOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33FN2O.2C2H6/c1-14(2)17(22)21-11-7-18(19,8-12-21)13-16-5-9-20(10-6-16)15(3)4;2*1-2/h14-16H,5-13H2,1-4H3;2*1-2H3.
What are the key properties of ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one?
ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 372.61 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 177354793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).