1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one

C20H28F2N2O2 — CID 45243687

IUPAC1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
SMILESO=C(CCN1CCCCO1)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H28F2N2O2/c21-18-8-7-16(14-19(18)22)5-6-17-4-3-10-23(15-17)20(25)9-12-24-11-1-2-13-26-24/h7-8,14,17H,1-6,9-13,15H2
InChIKeyQRMMTQGDSHAYST-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.55
Rot. Bonds6

About 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one

1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one (PubChem CID 45243687) has the molecular formula C20H28F2N2O2 and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
PubChem CID45243687
Molecular FormulaC20H28F2N2O2
Molecular Weight366.45 g/mol
Exact Mass366.21
IUPAC Name1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
SMILESO=C(CCN1CCCCO1)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H28F2N2O2/c21-18-8-7-16(14-19(18)22)5-6-17-4-3-10-23(15-17)20(25)9-12-24-11-1-2-13-26-24/h7-8,14,17H,1-6,9-13,15H2
InChIKeyQRMMTQGDSHAYST-UHFFFAOYSA-N
XLogP3.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one?
The IUPAC name of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one (CID 45243687) is 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one.
What is the SMILES notation for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one?
The canonical SMILES for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one is O=C(CCN1CCCCO1)N1CCCC(CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one?
The InChIKey is QRMMTQGDSHAYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O2/c21-18-8-7-16(14-19(18)22)5-6-17-4-3-10-23(15-17)20(25)9-12-24-11-1-2-13-26-24/h7-8,14,17H,1-6,9-13,15H2.
What are the key properties of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one?
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one has a molecular weight of 366.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one is sourced from PubChem (CID 45243687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).