9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one

C25H25F3N4O — CID 53259114

IUPAC9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2ccccc2C(F)(F)F)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C25H25F3N4O/c26-25(27,28)19-7-2-1-6-18(19)17-32-13-5-10-24(23(32)33)11-14-31(15-12-24)22-16-29-20-8-3-4-9-21(20)30-22/h1-4,6-9,16H,5,10-15,17H2
InChIKeyLAZFQQSOMFUUKF-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.06
Rot. Bonds3

About 9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one

9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 53259114) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is 9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID53259114
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2ccccc2C(F)(F)F)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C25H25F3N4O/c26-25(27,28)19-7-2-1-6-18(19)17-32-13-5-10-24(23(32)33)11-14-31(15-12-24)22-16-29-20-8-3-4-9-21(20)30-22/h1-4,6-9,16H,5,10-15,17H2
InChIKeyLAZFQQSOMFUUKF-UHFFFAOYSA-N
XLogP5.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 53259114) is 9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2ccccc2C(F)(F)F)CCCC12CCN(c1cnc3ccccc3n1)CC2.
What is the InChIKey of 9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is LAZFQQSOMFUUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O/c26-25(27,28)19-7-2-1-6-18(19)17-32-13-5-10-24(23(32)33)11-14-31(15-12-24)22-16-29-20-8-3-4-9-21(20)30-22/h1-4,6-9,16H,5,10-15,17H2.
What are the key properties of 9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one?
9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 454.50 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 53259114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).