N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide

C21H15ClF2N2O3 — CID 54576456

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C21H15ClF2N2O3/c1-11-4-3-5-12(2)19(11)20(27)26-18-7-6-13(10-25-18)14-8-16-17(9-15(14)22)29-21(23,24)28-16/h3-10H,1-2H3,(H,25,26,27)
InChIKeyLNPUHHZAIGFPIA-UHFFFAOYSA-N
MW416.81 g/mol
LogP5.59
Rot. Bonds3

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide (PubChem CID 54576456) has the molecular formula C21H15ClF2N2O3 and a molecular weight of 416.81 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide
PubChem CID54576456
Molecular FormulaC21H15ClF2N2O3
Molecular Weight416.81 g/mol
Exact Mass416.07
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C21H15ClF2N2O3/c1-11-4-3-5-12(2)19(11)20(27)26-18-7-6-13(10-25-18)14-8-16-17(9-15(14)22)29-21(23,24)28-16/h3-10H,1-2H3,(H,25,26,27)
InChIKeyLNPUHHZAIGFPIA-UHFFFAOYSA-N
XLogP5.59
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.81
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide (CID 54576456) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide is Cc1cccc(C)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide?
The InChIKey is LNPUHHZAIGFPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N2O3/c1-11-4-3-5-12(2)19(11)20(27)26-18-7-6-13(10-25-18)14-8-16-17(9-15(14)22)29-21(23,24)28-16/h3-10H,1-2H3,(H,25,26,27).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide has a molecular weight of 416.81 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-dimethylbenzamide is sourced from PubChem (CID 54576456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).