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

C26H19F3N6O — CID 127040242

IUPACN-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2nnc(-c3ccc(C)c(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C26H19F3N6O/c1-15-5-7-17(12-20(15)26(27,28)29)23-34-35-24(36-23)18-8-6-16(2)22(13-18)33-25-31-11-9-21(32-25)19-4-3-10-30-14-19/h3-14H,1-2H3,(H,31,32,33)
InChIKeyCJUCDDOYPPKVPW-UHFFFAOYSA-N
MW488.47 g/mol
LogP6.63
Rot. Bonds5

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

N-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 127040242) has the molecular formula C26H19F3N6O and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID127040242
Molecular FormulaC26H19F3N6O
Molecular Weight488.47 g/mol
Exact Mass488.16
IUPAC NameN-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2nnc(-c3ccc(C)c(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C26H19F3N6O/c1-15-5-7-17(12-20(15)26(27,28)29)23-34-35-24(36-23)18-8-6-16(2)22(13-18)33-25-31-11-9-21(32-25)19-4-3-10-30-14-19/h3-14H,1-2H3,(H,31,32,33)
InChIKeyCJUCDDOYPPKVPW-UHFFFAOYSA-N
XLogP6.63
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 127040242) is N-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine is Cc1ccc(-c2nnc(-c3ccc(C)c(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is CJUCDDOYPPKVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O/c1-15-5-7-17(12-20(15)26(27,28)29)23-34-35-24(36-23)18-8-6-16(2)22(13-18)33-25-31-11-9-21(32-25)19-4-3-10-30-14-19/h3-14H,1-2H3,(H,31,32,33).
What are the key properties of N-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
N-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 488.47 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 127040242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).