5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile

C26H21ClF3N5O — CID 169251974

IUPAC5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile
SMILESCc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(C#N)c1OCCCl
InChIInChI=1S/C26H21ClF3N5O/c1-16-10-21(11-19(13-31)25(16)36-9-8-27)35(15-26(28,29)30)20-5-2-17(3-6-20)18-4-7-22-23(12-18)33-14-24(32)34-22/h2-7,10-12,14H,8-9,15H2,1H3,(H2,32,34)
InChIKeyQFPFPDRQPVJFJE-UHFFFAOYSA-N
MW511.94 g/mol
LogP6.38
Rot. Bonds7

About 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile

5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile (PubChem CID 169251974) has the molecular formula C26H21ClF3N5O and a molecular weight of 511.94 g/mol. Its IUPAC name is 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile.

Molecular Properties

Compound Name5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile
PubChem CID169251974
Molecular FormulaC26H21ClF3N5O
Molecular Weight511.94 g/mol
Exact Mass511.14
IUPAC Name5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile
SMILESCc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(C#N)c1OCCCl
InChIInChI=1S/C26H21ClF3N5O/c1-16-10-21(11-19(13-31)25(16)36-9-8-27)35(15-26(28,29)30)20-5-2-17(3-6-20)18-4-7-22-23(12-18)33-14-24(32)34-22/h2-7,10-12,14H,8-9,15H2,1H3,(H2,32,34)
InChIKeyQFPFPDRQPVJFJE-UHFFFAOYSA-N
XLogP6.38
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.94
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile?
The IUPAC name of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile (CID 169251974) is 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile.
What is the SMILES notation for 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile?
The canonical SMILES for 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile is Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(C#N)c1OCCCl.
What is the InChIKey of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile?
The InChIKey is QFPFPDRQPVJFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N5O/c1-16-10-21(11-19(13-31)25(16)36-9-8-27)35(15-26(28,29)30)20-5-2-17(3-6-20)18-4-7-22-23(12-18)33-14-24(32)34-22/h2-7,10-12,14H,8-9,15H2,1H3,(H2,32,34).
What are the key properties of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile?
5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile has a molecular weight of 511.94 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile is sourced from PubChem (CID 169251974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).