N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide

C21H17ClF2N2O3 — CID 123957259

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide
SMILESCCc1cc(-c2cc3c(cc2Cl)OC(F)(F)O3)ccc1NC(=O)c1cccn1C
InChIInChI=1S/C21H17ClF2N2O3/c1-3-12-9-13(6-7-16(12)25-20(27)17-5-4-8-26(17)2)14-10-18-19(11-15(14)22)29-21(23,24)28-18/h4-11H,3H2,1-2H3,(H,25,27)
InChIKeyWJRRNLYDESBIBE-UHFFFAOYSA-N
MW418.83 g/mol
LogP5.48
Rot. Bonds4

About N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 123957259) has the molecular formula C21H17ClF2N2O3 and a molecular weight of 418.83 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide
PubChem CID123957259
Molecular FormulaC21H17ClF2N2O3
Molecular Weight418.83 g/mol
Exact Mass418.09
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide
SMILESCCc1cc(-c2cc3c(cc2Cl)OC(F)(F)O3)ccc1NC(=O)c1cccn1C
InChIInChI=1S/C21H17ClF2N2O3/c1-3-12-9-13(6-7-16(12)25-20(27)17-5-4-8-26(17)2)14-10-18-19(11-15(14)22)29-21(23,24)28-18/h4-11H,3H2,1-2H3,(H,25,27)
InChIKeyWJRRNLYDESBIBE-UHFFFAOYSA-N
XLogP5.48
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.83
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide
CID 54596537
1-[5-(6-Chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-chlorophenyl)ethanone
CID 58486680
[5-(6-Chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 58486844
1-[5-(6-Chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-fluorophenyl)ethanone
CID 58487007
[5-(6-Chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-piperidin-1-ylmethanone
CID 58487107
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 68200797
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-chlorophenyl)pyridine-2-carboxamide
CID 68200802
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68200888
N-(5-(6-chloro-2,2-difluorobenzo[d][1,3]dioxol-5-yl)pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide
CID 71526328
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-1-ethylpyrrole-2-carboxamide
CID 89518736
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-1-propan-2-ylpyrrole-2-carboxamide
CID 89518738
N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide
CID 89520185

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide (CID 123957259) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide is CCc1cc(-c2cc3c(cc2Cl)OC(F)(F)O3)ccc1NC(=O)c1cccn1C.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is WJRRNLYDESBIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O3/c1-3-12-9-13(6-7-16(12)25-20(27)17-5-4-8-26(17)2)14-10-18-19(11-15(14)22)29-21(23,24)28-18/h4-11H,3H2,1-2H3,(H,25,27).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 418.83 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 123957259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).