2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride

C18H20ClF3N6O — CID 129240701

IUPAC2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride
SMILESC[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.Cl
InChIInChI=1S/C18H19F3N6O.ClH/c1-10-6-12(26-17(28)16(23)18(19,20)21)9-27(8-10)13-3-2-11(7-22)14-15(13)25-5-4-24-14;/h2-5,10,12,16H,6,8-9,23H2,1H3,(H,26,28);1H/t10-,12+,16?;/m0./s1
InChIKeyKPGJFHGLKHEQJT-JOFYFJSRSA-N
MW428.85 g/mol
LogP2.14
Rot. Bonds3

About 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride

2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride (PubChem CID 129240701) has the molecular formula C18H20ClF3N6O and a molecular weight of 428.85 g/mol. Its IUPAC name is 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride
PubChem CID129240701
Molecular FormulaC18H20ClF3N6O
Molecular Weight428.85 g/mol
Exact Mass428.13
IUPAC Name2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride
SMILESC[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.Cl
InChIInChI=1S/C18H19F3N6O.ClH/c1-10-6-12(26-17(28)16(23)18(19,20)21)9-27(8-10)13-3-2-11(7-22)14-15(13)25-5-4-24-14;/h2-5,10,12,16H,6,8-9,23H2,1H3,(H,26,28);1H/t10-,12+,16?;/m0./s1
InChIKeyKPGJFHGLKHEQJT-JOFYFJSRSA-N
XLogP2.14
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride?
The IUPAC name of 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride (CID 129240701) is 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride is C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.Cl.
What is the InChIKey of 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride?
The InChIKey is KPGJFHGLKHEQJT-JOFYFJSRSA-N. The full InChI is InChI=1S/C18H19F3N6O.ClH/c1-10-6-12(26-17(28)16(23)18(19,20)21)9-27(8-10)13-3-2-11(7-22)14-15(13)25-5-4-24-14;/h2-5,10,12,16H,6,8-9,23H2,1H3,(H,26,28);1H/t10-,12+,16?;/m0./s1.
What are the key properties of 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride?
2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride has a molecular weight of 428.85 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;hydrochloride is sourced from PubChem (CID 129240701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).