[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C18H20F2N2O2 — CID 45223663

IUPAC[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H20F2N2O2/c1-12-17(24-11-21-12)18(23)22-8-2-3-14(10-22)5-4-13-6-7-15(19)16(20)9-13/h6-7,9,11,14H,2-5,8,10H2,1H3
InChIKeyIWRKFRVGDBOTAT-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.75
Rot. Bonds4

About [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 45223663) has the molecular formula C18H20F2N2O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID45223663
Molecular FormulaC18H20F2N2O2
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H20F2N2O2/c1-12-17(24-11-21-12)18(23)22-8-2-3-14(10-22)5-4-13-6-7-15(19)16(20)9-13/h6-7,9,11,14H,2-5,8,10H2,1H3
InChIKeyIWRKFRVGDBOTAT-UHFFFAOYSA-N
XLogP3.75
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 45223663) is [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is IWRKFRVGDBOTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2/c1-12-17(24-11-21-12)18(23)22-8-2-3-14(10-22)5-4-13-6-7-15(19)16(20)9-13/h6-7,9,11,14H,2-5,8,10H2,1H3.
What are the key properties of [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 334.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 45223663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).