2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one

C20H22ClF3N2O3 — CID 156864268

IUPAC2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CC(C(=O)N3CCC(c4cccc(OC(F)(F)F)c4Cl)CC3)C2)N1
InChIInChI=1S/C20H22ClF3N2O3/c21-17-14(2-1-3-15(17)29-20(22,23)24)12-5-8-26(9-6-12)18(28)13-10-19(11-13)7-4-16(27)25-19/h1-3,12-13H,4-11H2,(H,25,27)
InChIKeyMQCGARAOJRHXCG-UHFFFAOYSA-N
MW430.85 g/mol
LogP4.00
Rot. Bonds3

About 2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one

2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one (PubChem CID 156864268) has the molecular formula C20H22ClF3N2O3 and a molecular weight of 430.85 g/mol. Its IUPAC name is 2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one
PubChem CID156864268
Molecular FormulaC20H22ClF3N2O3
Molecular Weight430.85 g/mol
Exact Mass430.13
IUPAC Name2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CC(C(=O)N3CCC(c4cccc(OC(F)(F)F)c4Cl)CC3)C2)N1
InChIInChI=1S/C20H22ClF3N2O3/c21-17-14(2-1-3-15(17)29-20(22,23)24)12-5-8-26(9-6-12)18(28)13-10-19(11-13)7-4-16(27)25-19/h1-3,12-13H,4-11H2,(H,25,27)
InChIKeyMQCGARAOJRHXCG-UHFFFAOYSA-N
XLogP4.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one (CID 156864268) is 2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one is O=C1CCC2(CC(C(=O)N3CCC(c4cccc(OC(F)(F)F)c4Cl)CC3)C2)N1.
What is the InChIKey of 2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one?
The InChIKey is MQCGARAOJRHXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O3/c21-17-14(2-1-3-15(17)29-20(22,23)24)12-5-8-26(9-6-12)18(28)13-10-19(11-13)7-4-16(27)25-19/h1-3,12-13H,4-11H2,(H,25,27).
What are the key properties of 2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one?
2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one has a molecular weight of 430.85 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 156864268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).