1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide

C₄₆H₃₈F₃N₅O₇ — CID 158130301

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 158130301) has the molecular formula C₄₆H₃₈F₃N₅O₇ and a molecular weight of 829.83 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 158130301
• Molecular Formula: C₄₆H₃₈F₃N₅O₇
• Molecular Weight: 829.83 g/mol
• Exact Mass: 829.27
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide
• SMILES: COc1ccccc1Nc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cn1.O=C(N(c1ccnc(C(F)(F)F)c1)c1ccccn1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C24H22N2O4.C22H16F3N3O3/c1-28-19-5-3-2-4-18(19)26-23-9-6-16(14-25-23)12-22(27)24(10-11-24)17-7-8-20-21(13-17)30-15-29-20;23-22(24,25)18-12-15(6-10-26-18)28(19-3-1-2-9-27-19)20(29)21(7-8-21)14-4-5-16-17(11-14)31-13-30-16/h2-9,13-14H,10-12,15H2,1H3,(H,25,26);1-6,9-12H,7-8,13H2
• InChIKey: FSRPJMLOCWTZNH-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 134.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.83
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide (CID 158130301) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide is COc1ccccc1Nc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cn1.O=C(N(c1ccnc(C(F)(F)F)c1)c1ccccn1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is FSRPJMLOCWTZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4.C22H16F3N3O3/c1-28-19-5-3-2-4-18(19)26-23-9-6-16(14-25-23)12-22(27)24(10-11-24)17-7-8-20-21(13-17)30-15-29-20;23-22(24,25)18-12-15(6-10-26-18)28(19-3-1-2-9-27-19)20(29)21(7-8-21)14-4-5-16-17(11-14)31-13-30-16/h2-9,13-14H,10-12,15H2,1H3,(H,25,26);1-6,9-12H,7-8,13H2.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 829.83 g/mol, XLogP of 9.03, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158130301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158130301 — identifiers, structure, computed properties (public domain)

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