3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide

C22H24F3N5O — CID 70808366

IUPAC3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide
SMILES[H]/N=c1\c(C(N)=O)nc2cc(C)c(C)cc2n1CCN(C)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H24F3N5O/c1-13-10-17-18(11-14(13)2)30(20(26)19(28-17)21(27)31)9-8-29(3)12-15-6-4-5-7-16(15)22(23,24)25/h4-7,10-11,26H,8-9,12H2,1-3H3,(H2,27,31)/b26-20+
InChIKeyYRFPHDUPQIQTQF-LHLOQNFPSA-N
MW431.46 g/mol
LogP3.38
Rot. Bonds6

About 3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide

3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide (PubChem CID 70808366) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound Name3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide
PubChem CID70808366
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide
SMILES[H]/N=c1\c(C(N)=O)nc2cc(C)c(C)cc2n1CCN(C)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H24F3N5O/c1-13-10-17-18(11-14(13)2)30(20(26)19(28-17)21(27)31)9-8-29(3)12-15-6-4-5-7-16(15)22(23,24)25/h4-7,10-11,26H,8-9,12H2,1-3H3,(H2,27,31)/b26-20+
InChIKeyYRFPHDUPQIQTQF-LHLOQNFPSA-N
XLogP3.38
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide?
The IUPAC name of 3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide (CID 70808366) is 3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide.
What is the SMILES notation for 3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide?
The canonical SMILES for 3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide is [H]/N=c1\c(C(N)=O)nc2cc(C)c(C)cc2n1CCN(C)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide?
The InChIKey is YRFPHDUPQIQTQF-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-13-10-17-18(11-14(13)2)30(20(26)19(28-17)21(27)31)9-8-29(3)12-15-6-4-5-7-16(15)22(23,24)25/h4-7,10-11,26H,8-9,12H2,1-3H3,(H2,27,31)/b26-20+.
What are the key properties of 3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide?
3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-6,7-dimethyl-4-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 70808366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).