[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone

C20H29FN4O2 — CID 78081505

IUPAC[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESCN1CCC2NNC(C(=O)N3CCCC(COc4cccc(F)c4)C3)C2C1
InChIInChI=1S/C20H29FN4O2/c1-24-9-7-18-17(12-24)19(23-22-18)20(26)25-8-3-4-14(11-25)13-27-16-6-2-5-15(21)10-16/h2,5-6,10,14,17-19,22-23H,3-4,7-9,11-13H2,1H3
InChIKeyXFHKNMQFPPFWHT-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.24
Rot. Bonds4

About [3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone

[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone (PubChem CID 78081505) has the molecular formula C20H29FN4O2 and a molecular weight of 376.48 g/mol. Its IUPAC name is [3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone
PubChem CID78081505
Molecular FormulaC20H29FN4O2
Molecular Weight376.48 g/mol
Exact Mass376.23
IUPAC Name[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESCN1CCC2NNC(C(=O)N3CCCC(COc4cccc(F)c4)C3)C2C1
InChIInChI=1S/C20H29FN4O2/c1-24-9-7-18-17(12-24)19(23-22-18)20(26)25-8-3-4-14(11-25)13-27-16-6-2-5-15(21)10-16/h2,5-6,10,14,17-19,22-23H,3-4,7-9,11-13H2,1H3
InChIKeyXFHKNMQFPPFWHT-UHFFFAOYSA-N
XLogP1.24
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone with MolForge

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Related Compounds

[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 95726991
[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 70756243
1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 70724052
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
(3-fluorophenyl)-[(3R)-3-[[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 42368051
(2R)-2-[(3-fluorophenoxy)methyl]-1-methylpyrrolidine
CID 22857692
1-[2-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 70712117
4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 95881091
1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 70770060
cyclohexyl-[(3S)-3-[[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 42499458
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 70738185

Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The IUPAC name of [3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone (CID 78081505) is [3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone.
What is the SMILES notation for [3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The canonical SMILES for [3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone is CN1CCC2NNC(C(=O)N3CCCC(COc4cccc(F)c4)C3)C2C1.
What is the InChIKey of [3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The InChIKey is XFHKNMQFPPFWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O2/c1-24-9-7-18-17(12-24)19(23-22-18)20(26)25-8-3-4-14(11-25)13-27-16-6-2-5-15(21)10-16/h2,5-6,10,14,17-19,22-23H,3-4,7-9,11-13H2,1H3.
What are the key properties of [3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone has a molecular weight of 376.48 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone is sourced from PubChem (CID 78081505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).