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

C20H15ClF2N2O3 — CID 90393652

IUPAC3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)ccn3C)cc1)OC(F)(F)O2
InChIInChI=1S/C20H15ClF2N2O3/c1-11-9-16-17(28-20(22,23)27-16)10-14(11)12-3-5-13(6-4-12)24-19(26)18-15(21)7-8-25(18)2/h3-10H,1-2H3,(H,24,26)
InChIKeyAIXJMFKKZOBDIY-UHFFFAOYSA-N
MW404.80 g/mol
LogP5.23
Rot. Bonds3

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

3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 90393652) has the molecular formula C20H15ClF2N2O3 and a molecular weight of 404.80 g/mol. Its IUPAC name is 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID90393652
Molecular FormulaC20H15ClF2N2O3
Molecular Weight404.80 g/mol
Exact Mass404.07
IUPAC Name3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)ccn3C)cc1)OC(F)(F)O2
InChIInChI=1S/C20H15ClF2N2O3/c1-11-9-16-17(28-20(22,23)27-16)10-14(11)12-3-5-13(6-4-12)24-19(26)18-15(21)7-8-25(18)2/h3-10H,1-2H3,(H,24,26)
InChIKeyAIXJMFKKZOBDIY-UHFFFAOYSA-N
XLogP5.23
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.80
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide (CID 90393652) is 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)ccn3C)cc1)OC(F)(F)O2.
What is the InChIKey of 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is AIXJMFKKZOBDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O3/c1-11-9-16-17(28-20(22,23)27-16)10-14(11)12-3-5-13(6-4-12)24-19(26)18-15(21)7-8-25(18)2/h3-10H,1-2H3,(H,24,26).
What are the key properties of 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide?
3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 404.80 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 90393652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).