2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide

C27H20F2N2O4 — CID 134956575

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide
SMILESCOc1ccc(N(C(=O)Cc2ccc3c(c2)OC(F)(F)O3)c2cccc(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H20F2N2O4/c1-33-21-13-11-20(12-14-21)31(25-9-5-8-22(30-25)19-6-3-2-4-7-19)26(32)17-18-10-15-23-24(16-18)35-27(28,29)34-23/h2-16H,17H2,1H3
InChIKeyWYTWMSGHHKJHJI-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.99
Rot. Bonds6

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide (PubChem CID 134956575) has the molecular formula C27H20F2N2O4 and a molecular weight of 474.46 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide
PubChem CID134956575
Molecular FormulaC27H20F2N2O4
Molecular Weight474.46 g/mol
Exact Mass474.14
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide
SMILESCOc1ccc(N(C(=O)Cc2ccc3c(c2)OC(F)(F)O3)c2cccc(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H20F2N2O4/c1-33-21-13-11-20(12-14-21)31(25-9-5-8-22(30-25)19-6-3-2-4-7-19)26(32)17-18-10-15-23-24(16-18)35-27(28,29)34-23/h2-16H,17H2,1H3
InChIKeyWYTWMSGHHKJHJI-UHFFFAOYSA-N
XLogP5.99
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide (CID 134956575) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide is COc1ccc(N(C(=O)Cc2ccc3c(c2)OC(F)(F)O3)c2cccc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide?
The InChIKey is WYTWMSGHHKJHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O4/c1-33-21-13-11-20(12-14-21)31(25-9-5-8-22(30-25)19-6-3-2-4-7-19)26(32)17-18-10-15-23-24(16-18)35-27(28,29)34-23/h2-16H,17H2,1H3.
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide has a molecular weight of 474.46 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-N-(6-phenyl-2-pyridinyl)acetamide is sourced from PubChem (CID 134956575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).