N-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

C25H16F4N6O — CID 127040575

IUPACN-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2nnc(-c3ccc(F)c(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H16F4N6O/c1-14-4-5-16(12-21(14)33-24-31-10-8-20(32-24)17-3-2-9-30-13-17)23-35-34-22(36-23)15-6-7-19(26)18(11-15)25(27,28)29/h2-13H,1H3,(H,31,32,33)
InChIKeyDKIVXLACYSWEDT-UHFFFAOYSA-N
MW492.44 g/mol
LogP6.47
Rot. Bonds5

About N-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

N-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 127040575) has the molecular formula C25H16F4N6O and a molecular weight of 492.44 g/mol. Its IUPAC name is N-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID127040575
Molecular FormulaC25H16F4N6O
Molecular Weight492.44 g/mol
Exact Mass492.13
IUPAC NameN-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2nnc(-c3ccc(F)c(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H16F4N6O/c1-14-4-5-16(12-21(14)33-24-31-10-8-20(32-24)17-3-2-9-30-13-17)23-35-34-22(36-23)15-6-7-19(26)18(11-15)25(27,28)29/h2-13H,1H3,(H,31,32,33)
InChIKeyDKIVXLACYSWEDT-UHFFFAOYSA-N
XLogP6.47
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 127040575) is N-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is Cc1ccc(-c2nnc(-c3ccc(F)c(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is DKIVXLACYSWEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N6O/c1-14-4-5-16(12-21(14)33-24-31-10-8-20(32-24)17-3-2-9-30-13-17)23-35-34-22(36-23)15-6-7-19(26)18(11-15)25(27,28)29/h2-13H,1H3,(H,31,32,33).
What are the key properties of N-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
N-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 492.44 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 127040575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).