2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine

C18H13F3N8O — CID 66802953

IUPAC2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ncccc3C(F)(F)F)n2)n1
InChIInChI=1S/C18H13F3N8O/c1-29(10-6-3-2-4-7-10)17-26-13(25-16(22)27-17)14-24-15(30-28-14)12-11(18(19,20)21)8-5-9-23-12/h2-9H,1H3,(H2,22,25,26,27)
InChIKeyZVPWJHKDCWCVHD-UHFFFAOYSA-N
MW414.35 g/mol
LogP3.35
Rot. Bonds4

About 2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine

2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 66802953) has the molecular formula C18H13F3N8O and a molecular weight of 414.35 g/mol. Its IUPAC name is 2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine
PubChem CID66802953
Molecular FormulaC18H13F3N8O
Molecular Weight414.35 g/mol
Exact Mass414.12
IUPAC Name2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ncccc3C(F)(F)F)n2)n1
InChIInChI=1S/C18H13F3N8O/c1-29(10-6-3-2-4-7-10)17-26-13(25-16(22)27-17)14-24-15(30-28-14)12-11(18(19,20)21)8-5-9-23-12/h2-9H,1H3,(H2,22,25,26,27)
InChIKeyZVPWJHKDCWCVHD-UHFFFAOYSA-N
XLogP3.35
TPSA119.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine (CID 66802953) is 2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine is CN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ncccc3C(F)(F)F)n2)n1.
What is the InChIKey of 2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is ZVPWJHKDCWCVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N8O/c1-29(10-6-3-2-4-7-10)17-26-13(25-16(22)27-17)14-24-15(30-28-14)12-11(18(19,20)21)8-5-9-23-12/h2-9H,1H3,(H2,22,25,26,27).
What are the key properties of 2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine?
2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 414.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-phenyl-6-[5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 66802953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).