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

C21H17ClF2N2O3 — CID 90393674

IUPAC3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,4-dimethylpyrrole-2-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)c(C)cn3C)cc1)OC(F)(F)O2
InChIInChI=1S/C21H17ClF2N2O3/c1-11-8-16-17(29-21(23,24)28-16)9-15(11)13-4-6-14(7-5-13)25-20(27)19-18(22)12(2)10-26(19)3/h4-10H,1-3H3,(H,25,27)
InChIKeyJQTGUNVMVHQCDR-UHFFFAOYSA-N
MW418.83 g/mol
LogP5.54
Rot. Bonds3

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

3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,4-dimethylpyrrole-2-carboxamide (PubChem CID 90393674) has the molecular formula C21H17ClF2N2O3 and a molecular weight of 418.83 g/mol. Its IUPAC name is 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,4-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,4-dimethylpyrrole-2-carboxamide
PubChem CID90393674
Molecular FormulaC21H17ClF2N2O3
Molecular Weight418.83 g/mol
Exact Mass418.09
IUPAC Name3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,4-dimethylpyrrole-2-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)c(C)cn3C)cc1)OC(F)(F)O2
InChIInChI=1S/C21H17ClF2N2O3/c1-11-8-16-17(29-21(23,24)28-16)9-15(11)13-4-6-14(7-5-13)25-20(27)19-18(22)12(2)10-26(19)3/h4-10H,1-3H3,(H,25,27)
InChIKeyJQTGUNVMVHQCDR-UHFFFAOYSA-N
XLogP5.54
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.83
LogP ≤ 55.54
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]-1,4-dimethylpyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,4-dimethylpyrrole-2-carboxamide (CID 90393674) is 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,4-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,4-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,4-dimethylpyrrole-2-carboxamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)c(C)cn3C)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]-1,4-dimethylpyrrole-2-carboxamide?
The InChIKey is JQTGUNVMVHQCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O3/c1-11-8-16-17(29-21(23,24)28-16)9-15(11)13-4-6-14(7-5-13)25-20(27)19-18(22)12(2)10-26(19)3/h4-10H,1-3H3,(H,25,27).
What are the key properties of 3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,4-dimethylpyrrole-2-carboxamide?
3-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1,4-dimethylpyrrole-2-carboxamide has a molecular weight of 418.83 g/mol, XLogP of 5.54, 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]-1,4-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 90393674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).