[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

C18H22FN3O2 — CID 53150802

IUPAC[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCC(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3O2/c1-21-17(6-10-20-21)18(23)22-11-7-14(8-12-22)9-13-24-16-4-2-15(19)3-5-16/h2-6,10,14H,7-9,11-13H2,1H3
InChIKeyYFKOUWKPVPTTFR-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.88
Rot. Bonds5

About [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 53150802) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID53150802
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCC(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3O2/c1-21-17(6-10-20-21)18(23)22-11-7-14(8-12-22)9-13-24-16-4-2-15(19)3-5-16/h2-6,10,14H,7-9,11-13H2,1H3
InChIKeyYFKOUWKPVPTTFR-UHFFFAOYSA-N
XLogP2.88
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 53150802) is [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCC(CCOc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is YFKOUWKPVPTTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-21-17(6-10-20-21)18(23)22-11-7-14(8-12-22)9-13-24-16-4-2-15(19)3-5-16/h2-6,10,14H,7-9,11-13H2,1H3.
What are the key properties of [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 331.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 53150802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).