N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C26H24F3N5O3 — CID 129271540

IUPACN-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1C(=O)C2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C26H24F3N5O3/c1-3-33-23-20(34-8-9-37-14-21(34)25(33)36)10-17(13-31-23)19-12-18(5-4-15(19)2)32-24(35)16-6-7-30-22(11-16)26(27,28)29/h4-7,10-13,21H,3,8-9,14H2,1-2H3,(H,32,35)
InChIKeyIHATZXDVAICJST-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.29
Rot. Bonds4

About N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129271540) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129271540
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC NameN-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1C(=O)C2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C26H24F3N5O3/c1-3-33-23-20(34-8-9-37-14-21(34)25(33)36)10-17(13-31-23)19-12-18(5-4-15(19)2)32-24(35)16-6-7-30-22(11-16)26(27,28)29/h4-7,10-13,21H,3,8-9,14H2,1-2H3,(H,32,35)
InChIKeyIHATZXDVAICJST-UHFFFAOYSA-N
XLogP4.29
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129271540) is N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CCN1C(=O)C2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21.
What is the InChIKey of N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is IHATZXDVAICJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-3-33-23-20(34-8-9-37-14-21(34)25(33)36)10-17(13-31-23)19-12-18(5-4-15(19)2)32-24(35)16-6-7-30-22(11-16)26(27,28)29/h4-7,10-13,21H,3,8-9,14H2,1-2H3,(H,32,35).
What are the key properties of N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 511.50 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-ethyl-9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129271540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).