N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide

C26H27F3N4O — CID 90880678

IUPACN-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide
SMILESC=C1C(Nc2cccc(C(F)(F)F)c2)=NC=CN1C(=CC(C)CC)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C26H27F3N4O/c1-5-17(2)15-24(20-9-11-22(12-10-20)31-19(4)34)33-14-13-30-25(18(33)3)32-23-8-6-7-21(16-23)26(27,28)29/h6-17H,3,5H2,1-2,4H3,(H,30,32)(H,31,34)
InChIKeyZPYQBHILSWWETJ-UHFFFAOYSA-N
MW468.52 g/mol
LogP6.86
Rot. Bonds6

About N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide

N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide (PubChem CID 90880678) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide
PubChem CID90880678
Molecular FormulaC26H27F3N4O
Molecular Weight468.52 g/mol
Exact Mass468.21
IUPAC NameN-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide
SMILESC=C1C(Nc2cccc(C(F)(F)F)c2)=NC=CN1C(=CC(C)CC)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C26H27F3N4O/c1-5-17(2)15-24(20-9-11-22(12-10-20)31-19(4)34)33-14-13-30-25(18(33)3)32-23-8-6-7-21(16-23)26(27,28)29/h6-17H,3,5H2,1-2,4H3,(H,30,32)(H,31,34)
InChIKeyZPYQBHILSWWETJ-UHFFFAOYSA-N
XLogP6.86
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide (CID 90880678) is N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide is C=C1C(Nc2cccc(C(F)(F)F)c2)=NC=CN1C(=CC(C)CC)c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide?
The InChIKey is ZPYQBHILSWWETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O/c1-5-17(2)15-24(20-9-11-22(12-10-20)31-19(4)34)33-14-13-30-25(18(33)3)32-23-8-6-7-21(16-23)26(27,28)29/h6-17H,3,5H2,1-2,4H3,(H,30,32)(H,31,34).
What are the key properties of N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide?
N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide has a molecular weight of 468.52 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide is sourced from PubChem (CID 90880678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).