1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide

C13H9F3N2O3 — CID 150045111

IUPAC1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide
SMILESNC(=O)c1ccn(-c2ccc3c(c2)OCO3)c1C(F)(F)F
InChIInChI=1S/C13H9F3N2O3/c14-13(15,16)11-8(12(17)19)3-4-18(11)7-1-2-9-10(5-7)21-6-20-9/h1-5H,6H2,(H2,17,19)
InChIKeyDKCOSUPDJOFZID-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.32
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide (PubChem CID 150045111) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide
PubChem CID150045111
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide
SMILESNC(=O)c1ccn(-c2ccc3c(c2)OCO3)c1C(F)(F)F
InChIInChI=1S/C13H9F3N2O3/c14-13(15,16)11-8(12(17)19)3-4-18(11)7-1-2-9-10(5-7)21-6-20-9/h1-5H,6H2,(H2,17,19)
InChIKeyDKCOSUPDJOFZID-UHFFFAOYSA-N
XLogP2.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid
CID 82121117
ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 154495872
2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide
CID 94700017
1-(1,3-benzodioxol-5-yl)-2-methylsulfonylimidazole
CID 82133808
4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione
CID 46506801
1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
CID 117014053
1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid
CID 174733741
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
N-(1,3-benzodioxol-5-yl)-N,2,2-trimethylpropanamide
CID 110752658
4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114094
1-(1,3-benzodioxol-5-yl)-N-(3,3-difluorocyclobutyl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172664338

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide (CID 150045111) is 1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide is NC(=O)c1ccn(-c2ccc3c(c2)OCO3)c1C(F)(F)F.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide?
The InChIKey is DKCOSUPDJOFZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c14-13(15,16)11-8(12(17)19)3-4-18(11)7-1-2-9-10(5-7)21-6-20-9/h1-5H,6H2,(H2,17,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide has a molecular weight of 298.22 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 150045111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).