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

C21H15ClF2N2O3 — CID 58486647

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C21H15ClF2N2O3/c22-16-11-18-17(28-21(23,24)29-18)10-15(16)14-7-8-19(25-12-14)26-20(27)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-12H,6,9H2,(H,25,26,27)
InChIKeyYFYCIUKFOUFNLM-UHFFFAOYSA-N
MW416.81 g/mol
LogP5.29
Rot. Bonds5

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide (PubChem CID 58486647) 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]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide
PubChem CID58486647
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]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C21H15ClF2N2O3/c22-16-11-18-17(28-21(23,24)29-18)10-15(16)14-7-8-19(25-12-14)26-20(27)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-12H,6,9H2,(H,25,26,27)
InChIKeyYFYCIUKFOUFNLM-UHFFFAOYSA-N
XLogP5.29
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.81
LogP ≤ 55.29
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]-3-phenylpropanamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide (CID 58486647) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide is O=C(CCc1ccccc1)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]-3-phenylpropanamide?
The InChIKey is YFYCIUKFOUFNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N2O3/c22-16-11-18-17(28-21(23,24)29-18)10-15(16)14-7-8-19(25-12-14)26-20(27)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-12H,6,9H2,(H,25,26,27).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide has a molecular weight of 416.81 g/mol, XLogP of 5.29, 5 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]-3-phenylpropanamide is sourced from PubChem (CID 58486647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).