N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C21H14F3N3O4 — CID 34968963

IUPACN-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H14F3N3O4/c22-21(23,24)18-7-5-13(10-25-18)20(29)27-15-3-1-2-14(9-15)26-19(28)12-4-6-16-17(8-12)31-11-30-16/h1-10H,11H2,(H,26,28)(H,27,29)
InChIKeyATQLESJZRLXBSL-UHFFFAOYSA-N
MW429.35 g/mol
LogP4.33
Rot. Bonds4

About N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 34968963) has the molecular formula C21H14F3N3O4 and a molecular weight of 429.35 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID34968963
Molecular FormulaC21H14F3N3O4
Molecular Weight429.35 g/mol
Exact Mass429.09
IUPAC NameN-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H14F3N3O4/c22-21(23,24)18-7-5-13(10-25-18)20(29)27-15-3-1-2-14(9-15)26-19(28)12-4-6-16-17(8-12)31-11-30-16/h1-10H,11H2,(H,26,28)(H,27,29)
InChIKeyATQLESJZRLXBSL-UHFFFAOYSA-N
XLogP4.33
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 24685793
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
N-(1,3-benzodioxol-5-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 17472215
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
N-(3-cyclopentylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 39207980
N-(2,3-dihydro-1H-inden-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33167941
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423
N-(1,3-benzodioxol-5-yl)-6-pyridin-2-ylpyridine-3-carboxamide
CID 110681883
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 43072127
N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113020338
N-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 71797933
N-(3-acetylphenyl)-6-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carboxamide
CID 109157444

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 34968963) is N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is O=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is ATQLESJZRLXBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O4/c22-21(23,24)18-7-5-13(10-25-18)20(29)27-15-3-1-2-14(9-15)26-19(28)12-4-6-16-17(8-12)31-11-30-16/h1-10H,11H2,(H,26,28)(H,27,29).
What are the key properties of N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 429.35 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 34968963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).