2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide

C23H17F3N6O3 — CID 117077411

IUPAC2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)Nc1cc(Nc2ccccc2-c2ncn[nH]2)c(C(F)(F)F)cn1
InChIInChI=1S/C23H17F3N6O3/c24-23(25,26)15-10-27-20(31-21(33)8-13-5-6-18-19(7-13)35-12-34-18)9-17(15)30-16-4-2-1-3-14(16)22-28-11-29-32-22/h1-7,9-11H,8,12H2,(H,28,29,32)(H2,27,30,31,33)
InChIKeyLPYXSXNGATVOSK-UHFFFAOYSA-N
MW482.42 g/mol
LogP4.54
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide (PubChem CID 117077411) has the molecular formula C23H17F3N6O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide
PubChem CID117077411
Molecular FormulaC23H17F3N6O3
Molecular Weight482.42 g/mol
Exact Mass482.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)Nc1cc(Nc2ccccc2-c2ncn[nH]2)c(C(F)(F)F)cn1
InChIInChI=1S/C23H17F3N6O3/c24-23(25,26)15-10-27-20(31-21(33)8-13-5-6-18-19(7-13)35-12-34-18)9-17(15)30-16-4-2-1-3-14(16)22-28-11-29-32-22/h1-7,9-11H,8,12H2,(H,28,29,32)(H2,27,30,31,33)
InChIKeyLPYXSXNGATVOSK-UHFFFAOYSA-N
XLogP4.54
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide (CID 117077411) is 2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide is O=C(Cc1ccc2c(c1)OCO2)Nc1cc(Nc2ccccc2-c2ncn[nH]2)c(C(F)(F)F)cn1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide?
The InChIKey is LPYXSXNGATVOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O3/c24-23(25,26)15-10-27-20(31-21(33)8-13-5-6-18-19(7-13)35-12-34-18)9-17(15)30-16-4-2-1-3-14(16)22-28-11-29-32-22/h1-7,9-11H,8,12H2,(H,28,29,32)(H2,27,30,31,33).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide has a molecular weight of 482.42 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 117077411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).