3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide

C21H16ClF4N3O3 — CID 135330905

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OC(F)(F)C(F)(F)O4)c2)c(C)c1Cl
InChIInChI=1S/C21H16ClF4N3O3/c1-11-18(22)12(2)29(27-11)15-6-4-5-13(9-15)19(30)28(3)14-7-8-16-17(10-14)32-21(25,26)20(23,24)31-16/h4-10H,1-3H3
InChIKeyYNCQPBLZMWPAMC-UHFFFAOYSA-N
MW469.82 g/mol
LogP5.38
Rot. Bonds3

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide (PubChem CID 135330905) has the molecular formula C21H16ClF4N3O3 and a molecular weight of 469.82 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide
PubChem CID135330905
Molecular FormulaC21H16ClF4N3O3
Molecular Weight469.82 g/mol
Exact Mass469.08
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OC(F)(F)C(F)(F)O4)c2)c(C)c1Cl
InChIInChI=1S/C21H16ClF4N3O3/c1-11-18(22)12(2)29(27-11)15-6-4-5-13(9-15)19(30)28(3)14-7-8-16-17(10-14)32-21(25,26)20(23,24)31-16/h4-10H,1-3H3
InChIKeyYNCQPBLZMWPAMC-UHFFFAOYSA-N
XLogP5.38
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.82
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide (CID 135330905) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide is Cc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OC(F)(F)C(F)(F)O4)c2)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide?
The InChIKey is YNCQPBLZMWPAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O3/c1-11-18(22)12(2)29(27-11)15-6-4-5-13(9-15)19(30)28(3)14-7-8-16-17(10-14)32-21(25,26)20(23,24)31-16/h4-10H,1-3H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide has a molecular weight of 469.82 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide is sourced from PubChem (CID 135330905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).