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

C26H16F6N6O — CID 127040861

IUPACN-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C26H16F6N6O/c1-14-4-5-15(11-21(14)36-24-34-8-6-20(35-24)16-3-2-7-33-13-16)22-37-38-23(39-22)17-9-18(25(27,28)29)12-19(10-17)26(30,31)32/h2-13H,1H3,(H,34,35,36)
InChIKeyDWRFGYJOSXPTON-UHFFFAOYSA-N
MW542.44 g/mol
LogP7.35
Rot. Bonds5

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

N-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 127040861) has the molecular formula C26H16F6N6O and a molecular weight of 542.44 g/mol. Its IUPAC name is N-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID127040861
Molecular FormulaC26H16F6N6O
Molecular Weight542.44 g/mol
Exact Mass542.13
IUPAC NameN-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C26H16F6N6O/c1-14-4-5-15(11-21(14)36-24-34-8-6-20(35-24)16-3-2-7-33-13-16)22-37-38-23(39-22)17-9-18(25(27,28)29)12-19(10-17)26(30,31)32/h2-13H,1H3,(H,34,35,36)
InChIKeyDWRFGYJOSXPTON-UHFFFAOYSA-N
XLogP7.35
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 127040560
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 164898147
6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine
CID 90468101
3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 10051332
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonyl chloride
CID 87660156
N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 25115316
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 174444600
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 158097560
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 91409436
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 59154232
N-[5-[4-(4-methoxyphenyl)triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 102443864

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 127040861) is N-[5-[5-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is Cc1ccc(-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is DWRFGYJOSXPTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N6O/c1-14-4-5-15(11-21(14)36-24-34-8-6-20(35-24)16-3-2-7-33-13-16)22-37-38-23(39-22)17-9-18(25(27,28)29)12-19(10-17)26(30,31)32/h2-13H,1H3,(H,34,35,36).
What are the key properties of N-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
N-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 542.44 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 127040861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).