8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile

C18H20F3N5O — CID 129240583

IUPAC8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile
SMILESCOCCN[C@H]1C[C@@H](C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C18H20F3N5O/c1-27-7-6-23-14-8-13(18(19,20)21)10-26(11-14)15-3-2-12(9-22)16-17(15)25-5-4-24-16/h2-5,13-14,23H,6-8,10-11H2,1H3/t13-,14+/m1/s1
InChIKeyGXIJHTNAYDCDCK-KGLIPLIRSA-N
MW379.39 g/mol
LogP2.49
Rot. Bonds5

About 8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile

8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile (PubChem CID 129240583) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile
PubChem CID129240583
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile
SMILESCOCCN[C@H]1C[C@@H](C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C18H20F3N5O/c1-27-7-6-23-14-8-13(18(19,20)21)10-26(11-14)15-3-2-12(9-22)16-17(15)25-5-4-24-16/h2-5,13-14,23H,6-8,10-11H2,1H3/t13-,14+/m1/s1
InChIKeyGXIJHTNAYDCDCK-KGLIPLIRSA-N
XLogP2.49
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide
CID 129241040
5-[(3R,5S)-3-(2-methoxyethylamino)-5-methylpiperidin-1-yl]quinoline-8-carbonitrile
CID 121411625
8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile
CID 129241444
N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 129241030
(2R)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 146329280
tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate
CID 150711045
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide
CID 156694852
N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide
CID 146329643
7-[3-cyclopropyl-5-(2-methoxyethylamino)piperidin-1-yl]-2,3-dihydro-1H-benzimidazole-4-carbonitrile
CID 145336525
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 129240626
5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 146329663
[3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid
CID 129240989

Frequently Asked Questions

What is the IUPAC name of 8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile?
The IUPAC name of 8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile (CID 129240583) is 8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile.
What is the SMILES notation for 8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile?
The canonical SMILES for 8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile is COCCN[C@H]1C[C@@H](C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of 8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile?
The InChIKey is GXIJHTNAYDCDCK-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-27-7-6-23-14-8-13(18(19,20)21)10-26(11-14)15-3-2-12(9-22)16-17(15)25-5-4-24-16/h2-5,13-14,23H,6-8,10-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of 8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile?
8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile has a molecular weight of 379.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 129240583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).