5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane

C31H43ClF3N6O3S- — CID 169251822

IUPAC5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane
SMILESCC.CCC.CS(=O)[O-].Cc1cc(N(CC(F)(F)F)C2CCN(c3ccc4nc(N)cnc4c3)CC2)cc(C#N)c1OCCCl
InChIInChI=1S/C25H26ClF3N6O.C3H8.C2H6.CH4O2S/c1-16-10-20(11-17(13-30)24(16)36-9-6-26)35(15-25(27,28)29)18-4-7-34(8-5-18)19-2-3-21-22(12-19)32-14-23(31)33-21;1-3-2;1-2;1-4(2)3/h2-3,10-12,14,18H,4-9,15H2,1H3,(H2,31,33);3H2,1-2H3;1-2H3;1H3,(H,2,3)/p-1
InChIKeySCWYAOVISMKALD-UHFFFAOYSA-M
MW672.24 g/mol
LogP6.99
Rot. Bonds7

About 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane

5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane (PubChem CID 169251822) has the molecular formula C31H43ClF3N6O3S- and a molecular weight of 672.24 g/mol. Its IUPAC name is 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane.

Molecular Properties

Compound Name5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane
PubChem CID169251822
Molecular FormulaC31H43ClF3N6O3S-
Molecular Weight672.24 g/mol
Exact Mass671.28
IUPAC Name5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane
SMILESCC.CCC.CS(=O)[O-].Cc1cc(N(CC(F)(F)F)C2CCN(c3ccc4nc(N)cnc4c3)CC2)cc(C#N)c1OCCCl
InChIInChI=1S/C25H26ClF3N6O.C3H8.C2H6.CH4O2S/c1-16-10-20(11-17(13-30)24(16)36-9-6-26)35(15-25(27,28)29)18-4-7-34(8-5-18)19-2-3-21-22(12-19)32-14-23(31)33-21;1-3-2;1-2;1-4(2)3/h2-3,10-12,14,18H,4-9,15H2,1H3,(H2,31,33);3H2,1-2H3;1-2H3;1H3,(H,2,3)/p-1
InChIKeySCWYAOVISMKALD-UHFFFAOYSA-M
XLogP6.99
TPSA131.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.24
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane?
The IUPAC name of 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane (CID 169251822) is 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane.
What is the SMILES notation for 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane?
The canonical SMILES for 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane is CC.CCC.CS(=O)[O-].Cc1cc(N(CC(F)(F)F)C2CCN(c3ccc4nc(N)cnc4c3)CC2)cc(C#N)c1OCCCl.
What is the InChIKey of 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane?
The InChIKey is SCWYAOVISMKALD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26ClF3N6O.C3H8.C2H6.CH4O2S/c1-16-10-20(11-17(13-30)24(16)36-9-6-26)35(15-25(27,28)29)18-4-7-34(8-5-18)19-2-3-21-22(12-19)32-14-23(31)33-21;1-3-2;1-2;1-4(2)3/h2-3,10-12,14,18H,4-9,15H2,1H3,(H2,31,33);3H2,1-2H3;1-2H3;1H3,(H,2,3)/p-1.
What are the key properties of 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane?
5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane has a molecular weight of 672.24 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate;propane is sourced from PubChem (CID 169251822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).