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

C26H17F6N7 — CID 127042611

IUPACN-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C26H17F6N7/c1-15-4-5-20(12-22(15)36-24-34-8-6-21(35-24)16-3-2-7-33-13-16)39-14-23(37-38-39)17-9-18(25(27,28)29)11-19(10-17)26(30,31)32/h2-14H,1H3,(H,34,35,36)
InChIKeyPKGLCEBYDAOKNO-UHFFFAOYSA-N
MW541.46 g/mol
LogP6.88
Rot. Bonds5

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

N-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 127042611) has the molecular formula C26H17F6N7 and a molecular weight of 541.46 g/mol. Its IUPAC name is N-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID127042611
Molecular FormulaC26H17F6N7
Molecular Weight541.46 g/mol
Exact Mass541.14
IUPAC NameN-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C26H17F6N7/c1-15-4-5-20(12-22(15)36-24-34-8-6-21(35-24)16-3-2-7-33-13-16)39-14-23(37-38-39)17-9-18(25(27,28)29)11-19(10-17)26(30,31)32/h2-14H,1H3,(H,34,35,36)
InChIKeyPKGLCEBYDAOKNO-UHFFFAOYSA-N
XLogP6.88
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.46
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 127042611) is N-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is Cc1ccc(-n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is PKGLCEBYDAOKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F6N7/c1-15-4-5-20(12-22(15)36-24-34-8-6-21(35-24)16-3-2-7-33-13-16)39-14-23(37-38-39)17-9-18(25(27,28)29)11-19(10-17)26(30,31)32/h2-14H,1H3,(H,34,35,36).
What are the key properties of N-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
N-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 541.46 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 127042611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).