4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

C28H20F3N7O — CID 10143057

IUPAC4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(c2ccc(Oc3ccccc3)cc2)c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C28H20F3N7O/c29-28(30,31)25-14-15-33-27(35-25)38(22-10-12-24(13-11-22)39-23-4-2-1-3-5-23)18-26-36-34-19-37(26)17-21-8-6-20(16-32)7-9-21/h1-15,19H,17-18H2
InChIKeyWRHFIHZQBQQNQM-UHFFFAOYSA-N
MW527.51 g/mol
LogP6.14
Rot. Bonds8

About 4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 10143057) has the molecular formula C28H20F3N7O and a molecular weight of 527.51 g/mol. Its IUPAC name is 4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID10143057
Molecular FormulaC28H20F3N7O
Molecular Weight527.51 g/mol
Exact Mass527.17
IUPAC Name4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(c2ccc(Oc3ccccc3)cc2)c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C28H20F3N7O/c29-28(30,31)25-14-15-33-27(35-25)38(22-10-12-24(13-11-22)39-23-4-2-1-3-5-23)18-26-36-34-19-37(26)17-21-8-6-20(16-32)7-9-21/h1-15,19H,17-18H2
InChIKeyWRHFIHZQBQQNQM-UHFFFAOYSA-N
XLogP6.14
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 10143057) is 4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cnnc2CN(c2ccc(Oc3ccccc3)cc2)c2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is WRHFIHZQBQQNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N7O/c29-28(30,31)25-14-15-33-27(35-25)38(22-10-12-24(13-11-22)39-23-4-2-1-3-5-23)18-26-36-34-19-37(26)17-21-8-6-20(16-32)7-9-21/h1-15,19H,17-18H2.
What are the key properties of 4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 527.51 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 10143057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).