1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide

C21H23F3N6O — CID 150612687

IUPAC1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide
SMILESN#Cc1ccc(N2C[C@H](CN3CCCC(C(N)=O)C3)[C@@H](C(F)(F)F)C2)c2nccnc12
InChIInChI=1S/C21H23F3N6O/c22-21(23,24)16-12-30(11-15(16)10-29-7-1-2-14(9-29)20(26)31)17-4-3-13(8-25)18-19(17)28-6-5-27-18/h3-6,14-16H,1-2,7,9-12H2,(H2,26,31)/t14?,15-,16-/m0/s1
InChIKeyIUFVXTUSCMAJJF-YVZMLIKISA-N
MW432.45 g/mol
LogP2.31
Rot. Bonds4

About 1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide

1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 150612687) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide
PubChem CID150612687
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide
SMILESN#Cc1ccc(N2C[C@H](CN3CCCC(C(N)=O)C3)[C@@H](C(F)(F)F)C2)c2nccnc12
InChIInChI=1S/C21H23F3N6O/c22-21(23,24)16-12-30(11-15(16)10-29-7-1-2-14(9-29)20(26)31)17-4-3-13(8-25)18-19(17)28-6-5-27-18/h3-6,14-16H,1-2,7,9-12H2,(H2,26,31)/t14?,15-,16-/m0/s1
InChIKeyIUFVXTUSCMAJJF-YVZMLIKISA-N
XLogP2.31
TPSA99.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
CID 166711665
8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
CID 162615128
8-[(3S,4R)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
CID 150414895
8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
CID 166711659
5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile
CID 166711673
(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-fluoropyrrolidine-3-carboxylic acid
CID 162471317
N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 129241030
8-(3-amino-4-fluoropiperidin-1-yl)quinoxaline-5-carbonitrile;hydrochloride
CID 129240614
1-(2-cyano-4-methylphenyl)piperidine-3-carboxamide
CID 107926802
1-(8-cyanoquinoxalin-5-yl)-5-methyl-N-(1-methylpiperidin-3-yl)piperidine-3-carboxamide
CID 129241249
5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile
CID 166711672
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]cyclopentanecarboxamide
CID 166764754

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide (CID 150612687) is 1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide is N#Cc1ccc(N2C[C@H](CN3CCCC(C(N)=O)C3)[C@@H](C(F)(F)F)C2)c2nccnc12.
What is the InChIKey of 1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide?
The InChIKey is IUFVXTUSCMAJJF-YVZMLIKISA-N. The full InChI is InChI=1S/C21H23F3N6O/c22-21(23,24)16-12-30(11-15(16)10-29-7-1-2-14(9-29)20(26)31)17-4-3-13(8-25)18-19(17)28-6-5-27-18/h3-6,14-16H,1-2,7,9-12H2,(H2,26,31)/t14?,15-,16-/m0/s1.
What are the key properties of 1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide?
1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 432.45 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 150612687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).