1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide

C23H18F2N2O3 — CID 59166272

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide
SMILESCc1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc(-c2ccccc2)c1
InChIInChI=1S/C23H18F2N2O3/c1-14-11-17(15-5-3-2-4-6-15)26-20(12-14)27-21(28)22(9-10-22)16-7-8-18-19(13-16)30-23(24,25)29-18/h2-8,11-13H,9-10H2,1H3,(H,26,27,28)
InChIKeyYBRUTNPFNDOCPB-UHFFFAOYSA-N
MW408.40 g/mol
LogP5.05
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 59166272) 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-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide
PubChem CID59166272
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide
SMILESCc1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc(-c2ccccc2)c1
InChIInChI=1S/C23H18F2N2O3/c1-14-11-17(15-5-3-2-4-6-15)26-20(12-14)27-21(28)22(9-10-22)16-7-8-18-19(13-16)30-23(24,25)29-18/h2-8,11-13H,9-10H2,1H3,(H,26,27,28)
InChIKeyYBRUTNPFNDOCPB-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-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide (CID 59166272) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide is Cc1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc(-c2ccccc2)c1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is YBRUTNPFNDOCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c1-14-11-17(15-5-3-2-4-6-15)26-20(12-14)27-21(28)22(9-10-22)16-7-8-18-19(13-16)30-23(24,25)29-18/h2-8,11-13H,9-10H2,1H3,(H,26,27,28).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(4-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-(4-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59166272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).