[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C23H20F3N7O2 — CID 41244400

IUPAC[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)ncnc32)cc1
InChIInChI=1S/C23H20F3N7O2/c1-35-18-7-5-17(6-8-18)33-21-19(29-30-33)20(27-14-28-21)31-9-11-32(12-10-31)22(34)15-3-2-4-16(13-15)23(24,25)26/h2-8,13-14H,9-12H2,1H3
InChIKeyZFKXMNGFXRHYFG-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.20
Rot. Bonds4

About [4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 41244400) has the molecular formula C23H20F3N7O2 and a molecular weight of 483.45 g/mol. Its IUPAC name is [4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID41244400
Molecular FormulaC23H20F3N7O2
Molecular Weight483.45 g/mol
Exact Mass483.16
IUPAC Name[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)ncnc32)cc1
InChIInChI=1S/C23H20F3N7O2/c1-35-18-7-5-17(6-8-18)33-21-19(29-30-33)20(27-14-28-21)31-9-11-32(12-10-31)22(34)15-3-2-4-16(13-15)23(24,25)26/h2-8,13-14H,9-12H2,1H3
InChIKeyZFKXMNGFXRHYFG-UHFFFAOYSA-N
XLogP3.20
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 22585279
(4-ethoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844817
(2-fluorophenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844824
(2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 29270084
[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41243999
naphthalen-2-yl-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 42523067
1-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 41244306
[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41244926
3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 41245660
2-(4-methoxyphenyl)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244986
(2,4-dimethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099570
4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41245027

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 41244400) is [4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is COc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)ncnc32)cc1.
What is the InChIKey of [4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZFKXMNGFXRHYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O2/c1-35-18-7-5-17(6-8-18)33-21-19(29-30-33)20(27-14-28-21)31-9-11-32(12-10-31)22(34)15-3-2-4-16(13-15)23(24,25)26/h2-8,13-14H,9-12H2,1H3.
What are the key properties of [4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 483.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 41244400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).