4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile

C24H19F3N4O2 — CID 67523614

IUPAC4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cc(OC(F)(F)F)ccc2-n2cccc23)cc1
InChIInChI=1S/C24H19F3N4O2/c25-24(26,27)33-18-7-8-20-19(14-18)29-23(21-2-1-11-31(20)21)9-12-30(13-10-23)22(32)17-5-3-16(15-28)4-6-17/h1-8,11,14,29H,9-10,12-13H2
InChIKeyXURUWTMQUSVZTG-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.80
Rot. Bonds2

About 4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile

4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile (PubChem CID 67523614) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile
PubChem CID67523614
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cc(OC(F)(F)F)ccc2-n2cccc23)cc1
InChIInChI=1S/C24H19F3N4O2/c25-24(26,27)33-18-7-8-20-19(14-18)29-23(21-2-1-11-31(20)21)9-12-30(13-10-23)22(32)17-5-3-16(15-28)4-6-17/h1-8,11,14,29H,9-10,12-13H2
InChIKeyXURUWTMQUSVZTG-UHFFFAOYSA-N
XLogP4.80
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile?
The IUPAC name of 4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile (CID 67523614) is 4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile.
What is the SMILES notation for 4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile?
The canonical SMILES for 4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cc(OC(F)(F)F)ccc2-n2cccc23)cc1.
What is the InChIKey of 4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile?
The InChIKey is XURUWTMQUSVZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c25-24(26,27)33-18-7-8-20-19(14-18)29-23(21-2-1-11-31(20)21)9-12-30(13-10-23)22(32)17-5-3-16(15-28)4-6-17/h1-8,11,14,29H,9-10,12-13H2.
What are the key properties of 4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile?
4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile has a molecular weight of 452.44 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl]benzonitrile is sourced from PubChem (CID 67523614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).