[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone

C10H18F2N4O2 — CID 139353552

IUPAC[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone
SMILESCO[C@H]1CCN(C(=O)C2NNC(C)N2)CC1(F)F
InChIInChI=1S/C10H18F2N4O2/c1-6-13-8(15-14-6)9(17)16-4-3-7(18-2)10(11,12)5-16/h6-8,13-15H,3-5H2,1-2H3/t6?,7-,8?/m0/s1
InChIKeyMSIDEBWHRHFJLJ-WTIBDHCWSA-N
MW264.28 g/mol
LogP-0.76
Rot. Bonds2

About [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone

[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone (PubChem CID 139353552) has the molecular formula C10H18F2N4O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone
PubChem CID139353552
Molecular FormulaC10H18F2N4O2
Molecular Weight264.28 g/mol
Exact Mass264.14
IUPAC Name[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone
SMILESCO[C@H]1CCN(C(=O)C2NNC(C)N2)CC1(F)F
InChIInChI=1S/C10H18F2N4O2/c1-6-13-8(15-14-6)9(17)16-4-3-7(18-2)10(11,12)5-16/h6-8,13-15H,3-5H2,1-2H3/t6?,7-,8?/m0/s1
InChIKeyMSIDEBWHRHFJLJ-WTIBDHCWSA-N
XLogP-0.76
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone with MolForge

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Related Compounds

[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-3-yl]methanone
CID 121247092
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone
CID 163642437
cyclopentyl-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)methanone
CID 162278259
(1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone
CID 135291674
1-tert-butyl-3,3-difluoro-4-methoxypiperidine
CID 146520406
1-(4-ethoxy-3,3-difluoropiperidin-1-yl)-2-hydroxyethanone
CID 145052655
[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl] hypoiodite
CID 121246905
1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one;ethane
CID 145052480
1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione
CID 162572350
[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl] hypoiodite
CID 121246761
(4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid
CID 137372039
(2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one
CID 129256181

Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone?
The IUPAC name of [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone (CID 139353552) is [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone.
What is the SMILES notation for [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone?
The canonical SMILES for [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone is CO[C@H]1CCN(C(=O)C2NNC(C)N2)CC1(F)F.
What is the InChIKey of [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone?
The InChIKey is MSIDEBWHRHFJLJ-WTIBDHCWSA-N. The full InChI is InChI=1S/C10H18F2N4O2/c1-6-13-8(15-14-6)9(17)16-4-3-7(18-2)10(11,12)5-16/h6-8,13-15H,3-5H2,1-2H3/t6?,7-,8?/m0/s1.
What are the key properties of [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone?
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone has a molecular weight of 264.28 g/mol, XLogP of -0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone is sourced from PubChem (CID 139353552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).