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

C23H16F5N3O3 — CID 59166075

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H16F5N3O3/c1-12-5-8-18(30-19(12)14-3-2-4-17(29-14)22(24,25)26)31-20(32)21(9-10-21)13-6-7-15-16(11-13)34-23(27,28)33-15/h2-8,11H,9-10H2,1H3,(H,30,31,32)
InChIKeyNUNYQBRUFPKMNQ-UHFFFAOYSA-N
MW477.39 g/mol
LogP5.46
Rot. Bonds4

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59166075) has the molecular formula C23H16F5N3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID59166075
Molecular FormulaC23H16F5N3O3
Molecular Weight477.39 g/mol
Exact Mass477.11
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H16F5N3O3/c1-12-5-8-18(30-19(12)14-3-2-4-17(29-14)22(24,25)26)31-20(32)21(9-10-21)13-6-7-15-16(11-13)34-23(27,28)33-15/h2-8,11H,9-10H2,1H3,(H,30,31,32)
InChIKeyNUNYQBRUFPKMNQ-UHFFFAOYSA-N
XLogP5.46
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.39
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 59166075) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(F)(F)F)n1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is NUNYQBRUFPKMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N3O3/c1-12-5-8-18(30-19(12)14-3-2-4-17(29-14)22(24,25)26)31-20(32)21(9-10-21)13-6-7-15-16(11-13)34-23(27,28)33-15/h2-8,11H,9-10H2,1H3,(H,30,31,32).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 477.39 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59166075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).