N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C21H23F3N2O3 — CID 55773859

IUPACN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H23F3N2O3/c1-11-17-15(27)9-20(2,3)10-16(17)29-18(11)19(28)25-13-8-12(21(22,23)24)6-7-14(13)26(4)5/h6-8H,9-10H2,1-5H3,(H,25,28)
InChIKeyVUVXYHSOYFXYJW-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.08
Rot. Bonds3

About N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 55773859) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID55773859
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC NameN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H23F3N2O3/c1-11-17-15(27)9-20(2,3)10-16(17)29-18(11)19(28)25-13-8-12(21(22,23)24)6-7-14(13)26(4)5/h6-8H,9-10H2,1-5H3,(H,25,28)
InChIKeyVUVXYHSOYFXYJW-UHFFFAOYSA-N
XLogP5.08
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 55773859) is N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is VUVXYHSOYFXYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-11-17-15(27)9-20(2,3)10-16(17)29-18(11)19(28)25-13-8-12(21(22,23)24)6-7-14(13)26(4)5/h6-8H,9-10H2,1-5H3,(H,25,28).
What are the key properties of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55773859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).