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

C20H21F3N6O — CID 129241444

IUPAC8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile
SMILESCN1CC[C@@H](N[C@@H]2C[C@H](C(F)(F)F)CN(c3ccc(C#N)c4nccnc34)C2)C1=O
InChIInChI=1S/C20H21F3N6O/c1-28-7-4-15(19(28)30)27-14-8-13(20(21,22)23)10-29(11-14)16-3-2-12(9-24)17-18(16)26-6-5-25-17/h2-3,5-6,13-15,27H,4,7-8,10-11H2,1H3/t13-,14+,15+/m0/s1
InChIKeyOCICPMOVOWNWCV-RRFJBIMHSA-N
MW418.42 g/mol
LogP2.08
Rot. Bonds3

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

8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile (PubChem CID 129241444) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile
PubChem CID129241444
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile
SMILESCN1CC[C@@H](N[C@@H]2C[C@H](C(F)(F)F)CN(c3ccc(C#N)c4nccnc34)C2)C1=O
InChIInChI=1S/C20H21F3N6O/c1-28-7-4-15(19(28)30)27-14-8-13(20(21,22)23)10-29(11-14)16-3-2-12(9-24)17-18(16)26-6-5-25-17/h2-3,5-6,13-15,27H,4,7-8,10-11H2,1H3/t13-,14+,15+/m0/s1
InChIKeyOCICPMOVOWNWCV-RRFJBIMHSA-N
XLogP2.08
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 146329280
N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 129241030
N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide
CID 129241040
8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile
CID 129240583
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide
CID 156694852
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-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 162468267
1-methyl-3-[[3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one
CID 102613000
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 129240626
[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
N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide
CID 146329643
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]cyclopentanecarboxamide
CID 166764754

Frequently Asked Questions

What is the IUPAC name of 8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile?
The IUPAC name of 8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile (CID 129241444) is 8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile.
What is the SMILES notation for 8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile?
The canonical SMILES for 8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile is CN1CC[C@@H](N[C@@H]2C[C@H](C(F)(F)F)CN(c3ccc(C#N)c4nccnc34)C2)C1=O.
What is the InChIKey of 8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile?
The InChIKey is OCICPMOVOWNWCV-RRFJBIMHSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-28-7-4-15(19(28)30)27-14-8-13(20(21,22)23)10-29(11-14)16-3-2-12(9-24)17-18(16)26-6-5-25-17/h2-3,5-6,13-15,27H,4,7-8,10-11H2,1H3/t13-,14+,15+/m0/s1.
What are the key properties of 8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile?
8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile has a molecular weight of 418.42 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 129241444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).