(2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide

C26H27F3N6O — CID 41030750

IUPAC(2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide
SMILESCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H27F3N6O/c1-2-3-11-31-25(36)20(17-30)23-24(33-22-10-5-4-9-21(22)32-23)35-14-12-34(13-15-35)19-8-6-7-18(16-19)26(27,28)29/h4-10,16,20H,2-3,11-15H2,1H3,(H,31,36)/t20-/m0/s1
InChIKeyKFQOWXSTXWTIEN-FQEVSTJZSA-N
MW496.54 g/mol
LogP4.50
Rot. Bonds7

About (2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide

(2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide (PubChem CID 41030750) has the molecular formula C26H27F3N6O and a molecular weight of 496.54 g/mol. Its IUPAC name is (2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide
PubChem CID41030750
Molecular FormulaC26H27F3N6O
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC Name(2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide
SMILESCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H27F3N6O/c1-2-3-11-31-25(36)20(17-30)23-24(33-22-10-5-4-9-21(22)32-23)35-14-12-34(13-15-35)19-8-6-7-18(16-19)26(27,28)29/h4-10,16,20H,2-3,11-15H2,1H3,(H,31,36)/t20-/m0/s1
InChIKeyKFQOWXSTXWTIEN-FQEVSTJZSA-N
XLogP4.50
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate
CID 40894933
N-butyl-2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 3606790
2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 2999890
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274
ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 41029517
(2R)-N-propyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 9459892
hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
CID 40894937
2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-N-butyl-2-cyanoacetamide
CID 3820060
2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]-N-prop-2-enylacetamide
CID 4295438
butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 40818662
N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090884

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide?
The IUPAC name of (2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide (CID 41030750) is (2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide.
What is the SMILES notation for (2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide?
The canonical SMILES for (2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide is CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide?
The InChIKey is KFQOWXSTXWTIEN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27F3N6O/c1-2-3-11-31-25(36)20(17-30)23-24(33-22-10-5-4-9-21(22)32-23)35-14-12-34(13-15-35)19-8-6-7-18(16-19)26(27,28)29/h4-10,16,20H,2-3,11-15H2,1H3,(H,31,36)/t20-/m0/s1.
What are the key properties of (2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide?
(2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide has a molecular weight of 496.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide is sourced from PubChem (CID 41030750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).