[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone

C29H28F4N6O — CID 46092765

IUPAC[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1F)N1CCN(c2nc3nccc(-c4ccc(C5CCCCC5)cc4)n3n2)CC1
InChIInChI=1S/C29H28F4N6O/c30-24-18-22(29(31,32)33)10-11-23(24)26(40)37-14-16-38(17-15-37)28-35-27-34-13-12-25(39(27)36-28)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h6-13,18-19H,1-5,14-17H2
InChIKeyBNQXWZALSBVIOI-UHFFFAOYSA-N
MW552.58 g/mol
LogP5.96
Rot. Bonds4

About [4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone

[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone (PubChem CID 46092765) has the molecular formula C29H28F4N6O and a molecular weight of 552.58 g/mol. Its IUPAC name is [4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
PubChem CID46092765
Molecular FormulaC29H28F4N6O
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC Name[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1F)N1CCN(c2nc3nccc(-c4ccc(C5CCCCC5)cc4)n3n2)CC1
InChIInChI=1S/C29H28F4N6O/c30-24-18-22(29(31,32)33)10-11-23(24)26(40)37-14-16-38(17-15-37)28-35-27-34-13-12-25(39(27)36-28)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h6-13,18-19H,1-5,14-17H2
InChIKeyBNQXWZALSBVIOI-UHFFFAOYSA-N
XLogP5.96
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092739
(4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092766
1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 46092711
2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 46091514
(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092841
(2-methylphenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092746
[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092824
(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092733
(6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092878
methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate
CID 46092716
7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087721
2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 46092791

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone (CID 46092765) is [4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1F)N1CCN(c2nc3nccc(-c4ccc(C5CCCCC5)cc4)n3n2)CC1.
What is the InChIKey of [4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is BNQXWZALSBVIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O/c30-24-18-22(29(31,32)33)10-11-23(24)26(40)37-14-16-38(17-15-37)28-35-27-34-13-12-25(39(27)36-28)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h6-13,18-19H,1-5,14-17H2.
What are the key properties of [4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 552.58 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46092765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).