N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide

C19H21F3N6O — CID 129240600

IUPACN-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C19H21F3N6O/c1-27(2)11-16(29)26-14-7-13(19(20,21)22)9-28(10-14)15-4-3-12(8-23)17-18(15)25-6-5-24-17/h3-6,13-14H,7,9-11H2,1-2H3,(H,26,29)/t13-,14+/m0/s1
InChIKeyZPSCNUNUKZSADO-UONOGXRCSA-N
MW406.41 g/mol
LogP1.94
Rot. Bonds4

About N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide

N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide (PubChem CID 129240600) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
PubChem CID129240600
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC NameN-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C19H21F3N6O/c1-27(2)11-16(29)26-14-7-13(19(20,21)22)9-28(10-14)15-4-3-12(8-23)17-18(15)25-6-5-24-17/h3-6,13-14H,7,9-11H2,1-2H3,(H,26,29)/t13-,14+/m0/s1
InChIKeyZPSCNUNUKZSADO-UONOGXRCSA-N
XLogP1.94
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide (CID 129240600) is N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide is CN(C)CC(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide?
The InChIKey is ZPSCNUNUKZSADO-UONOGXRCSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-27(2)11-16(29)26-14-7-13(19(20,21)22)9-28(10-14)15-4-3-12(8-23)17-18(15)25-6-5-24-17/h3-6,13-14H,7,9-11H2,1-2H3,(H,26,29)/t13-,14+/m0/s1.
What are the key properties of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide?
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide has a molecular weight of 406.41 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 129240600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).