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

C20H23F3N2O3 — CID 166173696

IUPAC2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1cc(C(F)(F)F)ccc1C1CCN(C(=O)C2CC3(COC(=O)N3)C2)CC1
InChIInChI=1S/C20H23F3N2O3/c1-12-8-15(20(21,22)23)2-3-16(12)13-4-6-25(7-5-13)17(26)14-9-19(10-14)11-28-18(27)24-19/h2-3,8,13-14H,4-7,9-11H2,1H3,(H,24,27)
InChIKeyWDANZSLLFNQEAS-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.61
Rot. Bonds2

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

2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 166173696) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID166173696
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1cc(C(F)(F)F)ccc1C1CCN(C(=O)C2CC3(COC(=O)N3)C2)CC1
InChIInChI=1S/C20H23F3N2O3/c1-12-8-15(20(21,22)23)2-3-16(12)13-4-6-25(7-5-13)17(26)14-9-19(10-14)11-28-18(27)24-19/h2-3,8,13-14H,4-7,9-11H2,1H3,(H,24,27)
InChIKeyWDANZSLLFNQEAS-UHFFFAOYSA-N
XLogP3.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one with MolForge

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Related Compounds

US11708359, Example 69
CID 156825672
US11708359, Example 74
CID 156825685
US11708359, Example 62
CID 156825728
2-[1-(4-Cyclopropyl-2-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156825758
US11512059, Example 4
CID 156864696
Monoacylglycerol lipase inhibitor 1
CID 157373511
2-[6-(3-Tert-butylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 159223062
US11512059, Example 31
CID 159387166
2-[6-[3-(1-Methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 160587404
2-[(1R,5S)-6-(3-tert-butyl-5-deuteriophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 160964371
US11512059, Example 14
CID 166594650
US11512059, Example 40
CID 166594661

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 166173696) is 2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is Cc1cc(C(F)(F)F)ccc1C1CCN(C(=O)C2CC3(COC(=O)N3)C2)CC1.
What is the InChIKey of 2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is WDANZSLLFNQEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-12-8-15(20(21,22)23)2-3-16(12)13-4-6-25(7-5-13)17(26)14-9-19(10-14)11-28-18(27)24-19/h2-3,8,13-14H,4-7,9-11H2,1H3,(H,24,27).
What are the key properties of 2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 396.41 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 166173696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).