(2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide

C23H16F3N5O4 — CID 155534656

IUPAC(2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c1)C2=O
InChIInChI=1S/C23H16F3N5O4/c24-23(25,26)22-29-28-17-11-30(7-8-31(17)22)21(34)13-4-1-3-12(9-13)10-16-18(32)14-5-2-6-15(20(27)33)19(14)35-16/h1-6,9-10H,7-8,11H2,(H2,27,33)/b16-10-
InChIKeyCUTDDCSUXVBWHU-YBEGLDIGSA-N
MW483.41 g/mol
LogP2.67
Rot. Bonds3

About (2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide

(2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide (PubChem CID 155534656) has the molecular formula C23H16F3N5O4 and a molecular weight of 483.41 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
PubChem CID155534656
Molecular FormulaC23H16F3N5O4
Molecular Weight483.41 g/mol
Exact Mass483.12
IUPAC Name(2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c1)C2=O
InChIInChI=1S/C23H16F3N5O4/c24-23(25,26)22-29-28-17-11-30(7-8-31(17)22)21(34)13-4-1-3-12(9-13)10-16-18(32)14-5-2-6-15(20(27)33)19(14)35-16/h1-6,9-10H,7-8,11H2,(H2,27,33)/b16-10-
InChIKeyCUTDDCSUXVBWHU-YBEGLDIGSA-N
XLogP2.67
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide (CID 155534656) is (2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c1)C2=O.
What is the InChIKey of (2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?
The InChIKey is CUTDDCSUXVBWHU-YBEGLDIGSA-N. The full InChI is InChI=1S/C23H16F3N5O4/c24-23(25,26)22-29-28-17-11-30(7-8-31(17)22)21(34)13-4-1-3-12(9-13)10-16-18(32)14-5-2-6-15(20(27)33)19(14)35-16/h1-6,9-10H,7-8,11H2,(H2,27,33)/b16-10-.
What are the key properties of (2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?
(2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide has a molecular weight of 483.41 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-oxo-2-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155534656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).