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

C18H19F3N6O — CID 129240702

IUPAC2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
SMILESC[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C18H19F3N6O/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)/t10-,12+,16?/m0/s1
InChIKeyLOIQDDWSMVVIPC-FBQUQXAYSA-N
MW392.39 g/mol
LogP1.72
Rot. Bonds3

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

2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide (PubChem CID 129240702) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
PubChem CID129240702
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
SMILESC[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C18H19F3N6O/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)/t10-,12+,16?/m0/s1
InChIKeyLOIQDDWSMVVIPC-FBQUQXAYSA-N
XLogP1.72
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.72
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?
The IUPAC name of 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide (CID 129240702) is 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide is C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of 2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The InChIKey is LOIQDDWSMVVIPC-FBQUQXAYSA-N. The full InChI is InChI=1S/C18H19F3N6O/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)/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?
2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide has a molecular weight of 392.39 g/mol, XLogP of 1.72, 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 is sourced from PubChem (CID 129240702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).