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

C19H18F6N4O — CID 156839916

IUPAC3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethylpyrazine-2-carboxamide
SMILESC=C(NC(C)c1nccnc1C(=O)NCC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H18F6N4O/c1-4-26-17(30)16-15(27-5-6-28-16)11(3)29-10(2)12-7-13(18(20,21)22)9-14(8-12)19(23,24)25/h5-9,11,29H,2,4H2,1,3H3,(H,26,30)
InChIKeyNLPRURKVLPLKDG-UHFFFAOYSA-N
MW432.37 g/mol
LogP4.59
Rot. Bonds6

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

3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethylpyrazine-2-carboxamide (PubChem CID 156839916) has the molecular formula C19H18F6N4O and a molecular weight of 432.37 g/mol. Its IUPAC name is 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethylpyrazine-2-carboxamide
PubChem CID156839916
Molecular FormulaC19H18F6N4O
Molecular Weight432.37 g/mol
Exact Mass432.14
IUPAC Name3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethylpyrazine-2-carboxamide
SMILESC=C(NC(C)c1nccnc1C(=O)NCC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H18F6N4O/c1-4-26-17(30)16-15(27-5-6-28-16)11(3)29-10(2)12-7-13(18(20,21)22)9-14(8-12)19(23,24)25/h5-9,11,29H,2,4H2,1,3H3,(H,26,30)
InChIKeyNLPRURKVLPLKDG-UHFFFAOYSA-N
XLogP4.59
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 54.59
H-Bond Donors ≤ 52
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-ethylpyrazine-2-carboxamide?
The IUPAC name of 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethylpyrazine-2-carboxamide (CID 156839916) is 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethylpyrazine-2-carboxamide.
What is the SMILES notation for 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethylpyrazine-2-carboxamide?
The canonical SMILES for 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethylpyrazine-2-carboxamide is C=C(NC(C)c1nccnc1C(=O)NCC)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-ethylpyrazine-2-carboxamide?
The InChIKey is NLPRURKVLPLKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O/c1-4-26-17(30)16-15(27-5-6-28-16)11(3)29-10(2)12-7-13(18(20,21)22)9-14(8-12)19(23,24)25/h5-9,11,29H,2,4H2,1,3H3,(H,26,30).
What are the key properties of 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethylpyrazine-2-carboxamide?
3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethylpyrazine-2-carboxamide has a molecular weight of 432.37 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 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-ethylpyrazine-2-carboxamide is sourced from PubChem (CID 156839916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).