N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide

C21H24F3N5O — CID 129241040

IUPACN-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CC(C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C21H24F3N5O/c1-20(2,3)9-17(30)28-15-8-14(21(22,23)24)11-29(12-15)16-5-4-13(10-25)18-19(16)27-7-6-26-18/h4-7,14-15H,8-9,11-12H2,1-3H3,(H,28,30)
InChIKeyKKWCTWDIXYLTRU-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.81
Rot. Bonds3

About N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide

N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide (PubChem CID 129241040) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide
PubChem CID129241040
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC NameN-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CC(C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C21H24F3N5O/c1-20(2,3)9-17(30)28-15-8-14(21(22,23)24)11-29(12-15)16-5-4-13(10-25)18-19(16)27-7-6-26-18/h4-7,14-15H,8-9,11-12H2,1-3H3,(H,28,30)
InChIKeyKKWCTWDIXYLTRU-UHFFFAOYSA-N
XLogP3.81
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide (CID 129241040) is N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NC1CC(C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide?
The InChIKey is KKWCTWDIXYLTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-20(2,3)9-17(30)28-15-8-14(21(22,23)24)11-29(12-15)16-5-4-13(10-25)18-19(16)27-7-6-26-18/h4-7,14-15H,8-9,11-12H2,1-3H3,(H,28,30).
What are the key properties of N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide?
N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide has a molecular weight of 419.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 129241040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).