3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide

C20H20F6N4O — CID 156839936

IUPAC3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide
SMILESC=C(NC(C)c1nccnc1C(=O)N(C)CC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F6N4O/c1-5-30(4)18(31)17-16(27-6-7-28-17)12(3)29-11(2)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h6-10,12,29H,2,5H2,1,3-4H3
InChIKeyYQTUPRCSWAWWIN-UHFFFAOYSA-N
MW446.40 g/mol
LogP4.93
Rot. Bonds6

About 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide

3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide (PubChem CID 156839936) has the molecular formula C20H20F6N4O and a molecular weight of 446.40 g/mol. Its IUPAC name is 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide
PubChem CID156839936
Molecular FormulaC20H20F6N4O
Molecular Weight446.40 g/mol
Exact Mass446.15
IUPAC Name3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide
SMILESC=C(NC(C)c1nccnc1C(=O)N(C)CC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F6N4O/c1-5-30(4)18(31)17-16(27-6-7-28-17)12(3)29-11(2)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h6-10,12,29H,2,5H2,1,3-4H3
InChIKeyYQTUPRCSWAWWIN-UHFFFAOYSA-N
XLogP4.93
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide?
The IUPAC name of 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide (CID 156839936) is 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide is C=C(NC(C)c1nccnc1C(=O)N(C)CC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide?
The InChIKey is YQTUPRCSWAWWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O/c1-5-30(4)18(31)17-16(27-6-7-28-17)12(3)29-11(2)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h6-10,12,29H,2,5H2,1,3-4H3.
What are the key properties of 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide?
3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide has a molecular weight of 446.40 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethyl-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 156839936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).