2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C20H23F3N2O3 — CID 156864340

IUPAC2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1ccc(C2CCN(C(=O)C3CC4(COC(=O)N4)C3)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H23F3N2O3/c1-12-2-3-14(8-16(12)20(21,22)23)13-4-6-25(7-5-13)17(26)15-9-19(10-15)11-28-18(27)24-19/h2-3,8,13,15H,4-7,9-11H2,1H3,(H,24,27)
InChIKeyCTUHDLDVZFTLIL-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.61
Rot. Bonds2

About 2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 156864340) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID156864340
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1ccc(C2CCN(C(=O)C3CC4(COC(=O)N4)C3)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H23F3N2O3/c1-12-2-3-14(8-16(12)20(21,22)23)13-4-6-25(7-5-13)17(26)15-9-19(10-15)11-28-18(27)24-19/h2-3,8,13,15H,4-7,9-11H2,1H3,(H,24,27)
InChIKeyCTUHDLDVZFTLIL-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 156864340) is 2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is Cc1ccc(C2CCN(C(=O)C3CC4(COC(=O)N4)C3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is CTUHDLDVZFTLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-12-2-3-14(8-16(12)20(21,22)23)13-4-6-25(7-5-13)17(26)15-9-19(10-15)11-28-18(27)24-19/h2-3,8,13,15H,4-7,9-11H2,1H3,(H,24,27).
What are the key properties of 2-[4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[4-[4-methyl-3-(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-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 156864340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).