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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Related Compounds

3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide
CID 90394489
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide
CID 90393711
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-propan-2-ylfuran-3-carboxamide
CID 90393697
N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide
CID 90395949
4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,3-dimethylpyrazole-5-carboxamide
CID 71526417
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide
CID 90393665
2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide
CID 123962444
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide
CID 58486834
2-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide
CID 58487435
N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,4-dimethyl-3H-pyrrole-5-carboxamide
CID 90394551
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 71526421
5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide
CID 91810757

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).