N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide

C20H10F3NO4 — CID 71521743

IUPACN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H10F3NO4/c21-20(22,23)12-5-1-4-11(7-12)17(25)24-13-8-10-3-2-6-14-16(10)15(9-13)19(27)28-18(14)26/h1-9H,(H,24,25)
InChIKeyVCOUDHUSWPBJGO-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.42
Rot. Bonds2

About N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide

N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide (PubChem CID 71521743) has the molecular formula C20H10F3NO4 and a molecular weight of 385.30 g/mol. Its IUPAC name is N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide
PubChem CID71521743
Molecular FormulaC20H10F3NO4
Molecular Weight385.30 g/mol
Exact Mass385.06
IUPAC NameN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H10F3NO4/c21-20(22,23)12-5-1-4-11(7-12)17(25)24-13-8-10-3-2-6-14-16(10)15(9-13)19(27)28-18(14)26/h1-9H,(H,24,25)
InChIKeyVCOUDHUSWPBJGO-UHFFFAOYSA-N
XLogP4.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide (CID 71521743) is N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide is O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is VCOUDHUSWPBJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F3NO4/c21-20(22,23)12-5-1-4-11(7-12)17(25)24-13-8-10-3-2-6-14-16(10)15(9-13)19(27)28-18(14)26/h1-9H,(H,24,25).
What are the key properties of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide?
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 385.30 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71521743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).