2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C19H21F3N2O4 — CID 156864443

IUPAC2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CC(C(=O)N1CCC(c3ccccc3OC(F)(F)F)CC1)C2
InChIInChI=1S/C19H21F3N2O4/c20-19(21,22)28-15-4-2-1-3-14(15)12-5-7-24(8-6-12)16(25)13-9-18(10-13)11-27-17(26)23-18/h1-4,12-13H,5-11H2,(H,23,26)
InChIKeyAYHULCNCVGISCH-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.18
Rot. Bonds3

About 2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 156864443) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID156864443
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CC(C(=O)N1CCC(c3ccccc3OC(F)(F)F)CC1)C2
InChIInChI=1S/C19H21F3N2O4/c20-19(21,22)28-15-4-2-1-3-14(15)12-5-7-24(8-6-12)16(25)13-9-18(10-13)11-27-17(26)23-18/h1-4,12-13H,5-11H2,(H,23,26)
InChIKeyAYHULCNCVGISCH-UHFFFAOYSA-N
XLogP3.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 156864443) is 2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is O=C1NC2(CO1)CC(C(=O)N1CCC(c3ccccc3OC(F)(F)F)CC1)C2.
What is the InChIKey of 2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is AYHULCNCVGISCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c20-19(21,22)28-15-4-2-1-3-14(15)12-5-7-24(8-6-12)16(25)13-9-18(10-13)11-27-17(26)23-18/h1-4,12-13H,5-11H2,(H,23,26).
What are the key properties of 2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 398.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 156864443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).