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

C20H13ClF2N2O4 — CID 54576453

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H13ClF2N2O4/c1-27-15-5-3-2-4-12(15)19(26)25-18-7-6-11(10-24-18)13-8-16-17(9-14(13)21)29-20(22,23)28-16/h2-10H,1H3,(H,24,25,26)
InChIKeyWEJWTUXVZMONJE-UHFFFAOYSA-N
MW418.78 g/mol
LogP4.98
Rot. Bonds4

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide (PubChem CID 54576453) has the molecular formula C20H13ClF2N2O4 and a molecular weight of 418.78 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide
PubChem CID54576453
Molecular FormulaC20H13ClF2N2O4
Molecular Weight418.78 g/mol
Exact Mass418.05
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H13ClF2N2O4/c1-27-15-5-3-2-4-12(15)19(26)25-18-7-6-11(10-24-18)13-8-16-17(9-14(13)21)29-20(22,23)28-16/h2-10H,1H3,(H,24,25,26)
InChIKeyWEJWTUXVZMONJE-UHFFFAOYSA-N
XLogP4.98
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.78
LogP ≤ 54.98
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]-2-methoxybenzamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide (CID 54576453) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide is COc1ccccc1C(=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-methoxybenzamide?
The InChIKey is WEJWTUXVZMONJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N2O4/c1-27-15-5-3-2-4-12(15)19(26)25-18-7-6-11(10-24-18)13-8-16-17(9-14(13)21)29-20(22,23)28-16/h2-10H,1H3,(H,24,25,26).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide has a molecular weight of 418.78 g/mol, XLogP of 4.98, 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]-2-methoxybenzamide is sourced from PubChem (CID 54576453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).