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

C21H25F3N2O3 — CID 166173681

IUPAC2-[(3R,4R)-3-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1ccc([C@@H]2CCN(C(=O)C3CC4(COC(=O)N4)C3)C[C@@H]2C)cc1C(F)(F)F
InChIInChI=1S/C21H25F3N2O3/c1-12-3-4-14(7-17(12)21(22,23)24)16-5-6-26(10-13(16)2)18(27)15-8-20(9-15)11-29-19(28)25-20/h3-4,7,13,15-16H,5-6,8-11H2,1-2H3,(H,25,28)/t13-,15?,16+,20?/m0/s1
InChIKeyVJAJJGLUAGIHMT-IRDXTQHGSA-N
MW410.44 g/mol
LogP3.85
Rot. Bonds2

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

2-[(3R,4R)-3-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 166173681) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-[(3R,4R)-3-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[(3R,4R)-3-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID166173681
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name2-[(3R,4R)-3-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1ccc([C@@H]2CCN(C(=O)C3CC4(COC(=O)N4)C3)C[C@@H]2C)cc1C(F)(F)F
InChIInChI=1S/C21H25F3N2O3/c1-12-3-4-14(7-17(12)21(22,23)24)16-5-6-26(10-13(16)2)18(27)15-8-20(9-15)11-29-19(28)25-20/h3-4,7,13,15-16H,5-6,8-11H2,1-2H3,(H,25,28)/t13-,15?,16+,20?/m0/s1
InChIKeyVJAJJGLUAGIHMT-IRDXTQHGSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[(3R,4R)-3-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 166173681) is 2-[(3R,4R)-3-methyl-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-[(3R,4R)-3-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[(3R,4R)-3-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is Cc1ccc([C@@H]2CCN(C(=O)C3CC4(COC(=O)N4)C3)C[C@@H]2C)cc1C(F)(F)F.
What is the InChIKey of 2-[(3R,4R)-3-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is VJAJJGLUAGIHMT-IRDXTQHGSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-12-3-4-14(7-17(12)21(22,23)24)16-5-6-26(10-13(16)2)18(27)15-8-20(9-15)11-29-19(28)25-20/h3-4,7,13,15-16H,5-6,8-11H2,1-2H3,(H,25,28)/t13-,15?,16+,20?/m0/s1.
What are the key properties of 2-[(3R,4R)-3-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[(3R,4R)-3-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 410.44 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 166173681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).