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

C20H12ClF3N2O4 — CID 54576241

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H12ClF3N2O4/c1-28-15-4-3-11(22)6-13(15)19(27)26-18-5-2-10(9-25-18)12-7-16-17(8-14(12)21)30-20(23,24)29-16/h2-9H,1H3,(H,25,26,27)
InChIKeyMCKAEKLEKUBSAL-UHFFFAOYSA-N
MW436.77 g/mol
LogP5.12
Rot. Bonds4

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide (PubChem CID 54576241) has the molecular formula C20H12ClF3N2O4 and a molecular weight of 436.77 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide
PubChem CID54576241
Molecular FormulaC20H12ClF3N2O4
Molecular Weight436.77 g/mol
Exact Mass436.04
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H12ClF3N2O4/c1-28-15-4-3-11(22)6-13(15)19(27)26-18-5-2-10(9-25-18)12-7-16-17(8-14(12)21)30-20(23,24)29-16/h2-9H,1H3,(H,25,26,27)
InChIKeyMCKAEKLEKUBSAL-UHFFFAOYSA-N
XLogP5.12
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-5-fluoro-2-methoxybenzamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide (CID 54576241) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=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]-5-fluoro-2-methoxybenzamide?
The InChIKey is MCKAEKLEKUBSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2O4/c1-28-15-4-3-11(22)6-13(15)19(27)26-18-5-2-10(9-25-18)12-7-16-17(8-14(12)21)30-20(23,24)29-16/h2-9H,1H3,(H,25,26,27).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 436.77 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 54576241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).