1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide

C23H18F2N2O3 — CID 59166149

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccccc1
InChIInChI=1S/C23H18F2N2O3/c1-14-7-10-19(26-20(14)15-5-3-2-4-6-15)27-21(28)22(11-12-22)16-8-9-17-18(13-16)30-23(24,25)29-17/h2-10,13H,11-12H2,1H3,(H,26,27,28)
InChIKeyZACCDXXAYBQIKG-UHFFFAOYSA-N
MW408.40 g/mol
LogP5.05
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 59166149) has the molecular formula C23H18F2N2O3 and a molecular weight of 408.40 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide
PubChem CID59166149
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccccc1
InChIInChI=1S/C23H18F2N2O3/c1-14-7-10-19(26-20(14)15-5-3-2-4-6-15)27-21(28)22(11-12-22)16-8-9-17-18(13-16)30-23(24,25)29-17/h2-10,13H,11-12H2,1H3,(H,26,27,28)
InChIKeyZACCDXXAYBQIKG-UHFFFAOYSA-N
XLogP5.05
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide (CID 59166149) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccccc1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is ZACCDXXAYBQIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c1-14-7-10-19(26-20(14)15-5-3-2-4-6-15)27-21(28)22(11-12-22)16-8-9-17-18(13-16)30-23(24,25)29-17/h2-10,13H,11-12H2,1H3,(H,26,27,28).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 408.40 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59166149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).