N-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide

C21H17F3N6O — CID 138580029

IUPACN-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide
SMILESCC(Nc1nc(NC(=O)c2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1)=C1CC1
InChIInChI=1S/C21H17F3N6O/c1-12(13-10-11-13)25-19-27-17(15-8-5-9-16(26-15)21(22,23)24)28-20(30-19)29-18(31)14-6-3-2-4-7-14/h2-9H,10-11H2,1H3,(H2,25,27,28,29,30,31)
InChIKeyCPYIPPHWORNGOI-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.68
Rot. Bonds5

About N-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide

N-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide (PubChem CID 138580029) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is N-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide
PubChem CID138580029
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC NameN-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide
SMILESCC(Nc1nc(NC(=O)c2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1)=C1CC1
InChIInChI=1S/C21H17F3N6O/c1-12(13-10-11-13)25-19-27-17(15-8-5-9-16(26-15)21(22,23)24)28-20(30-19)29-18(31)14-6-3-2-4-7-14/h2-9H,10-11H2,1H3,(H2,25,27,28,29,30,31)
InChIKeyCPYIPPHWORNGOI-UHFFFAOYSA-N
XLogP4.68
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide?
The IUPAC name of N-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide (CID 138580029) is N-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide.
What is the SMILES notation for N-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide?
The canonical SMILES for N-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide is CC(Nc1nc(NC(=O)c2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1)=C1CC1.
What is the InChIKey of N-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide?
The InChIKey is CPYIPPHWORNGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-12(13-10-11-13)25-19-27-17(15-8-5-9-16(26-15)21(22,23)24)28-20(30-19)29-18(31)14-6-3-2-4-7-14/h2-9H,10-11H2,1H3,(H2,25,27,28,29,30,31).
What are the key properties of N-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide?
N-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide has a molecular weight of 426.40 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyclopropylideneethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]benzamide is sourced from PubChem (CID 138580029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).