1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone

C24H17F5N2O3 — CID 58347003

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C24H17F5N2O3/c1-13-5-7-15(30-21(13)16-3-2-4-19(31-16)23(25,26)27)12-20(32)22(9-10-22)14-6-8-17-18(11-14)34-24(28,29)33-17/h2-8,11H,9-10,12H2,1H3
InChIKeyJNWGPSXGVASERO-UHFFFAOYSA-N
MW476.40 g/mol
LogP5.64
Rot. Bonds5

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone (PubChem CID 58347003) has the molecular formula C24H17F5N2O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone
PubChem CID58347003
Molecular FormulaC24H17F5N2O3
Molecular Weight476.40 g/mol
Exact Mass476.12
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C24H17F5N2O3/c1-13-5-7-15(30-21(13)16-3-2-4-19(31-16)23(25,26)27)12-20(32)22(9-10-22)14-6-8-17-18(11-14)34-24(28,29)33-17/h2-8,11H,9-10,12H2,1H3
InChIKeyJNWGPSXGVASERO-UHFFFAOYSA-N
XLogP5.64
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone (CID 58347003) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(F)(F)F)n1.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone?
The InChIKey is JNWGPSXGVASERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N2O3/c1-13-5-7-15(30-21(13)16-3-2-4-19(31-16)23(25,26)27)12-20(32)22(9-10-22)14-6-8-17-18(11-14)34-24(28,29)33-17/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone has a molecular weight of 476.40 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 58347003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).