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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Related Compounds

4-(((4-(4-Ethoxy-PH)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)ME)benzonitrile
CID 662145
(10) 1H-1,2,4-triazol-3-yl-anilines 4-F3CO(C6H4) 4-Pyridine
CID 57339841
4-[5-(4-cyanobenzyl-4-phenoxyanilinomethyl)-1H-1-imidazolylmethyl]benzonitrile
CID 19707472
4-(5-{[Butyl-(4-phenoxy-phenyl)-amino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 44340966
6-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781217
1-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-5-carbonitrile
CID 67950429
1-[4-[[2-[4-[2-(Diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 127047818
5-[1-(4-methoxyphenyl)-1H-tetraazol-5-yl]-2-(1-pyrrolidinyl)-4-(trifluoromethyl)pyrimidine
CID 1046873
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine
CID 16187255
1-[(E)-(2,4-difluorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 90676550
1-[4-[[2-[4-[3-(Dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 127047570
1-[4-[[2-[4-[2-(Dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 127045663

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).