N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide

C20H14F4N6O2 — CID 45030066

IUPACN-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccccc1F
InChIInChI=1S/C20H14F4N6O2/c21-14-6-1-2-7-15(14)26-16(31)10-29-11-25-18-17(19(29)32)27-28-30(18)9-12-4-3-5-13(8-12)20(22,23)24/h1-8,11H,9-10H2,(H,26,31)
InChIKeyQCKCZMCMCFMRRJ-UHFFFAOYSA-N
MW446.36 g/mol
LogP2.83
Rot. Bonds5

About N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 45030066) has the molecular formula C20H14F4N6O2 and a molecular weight of 446.36 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID45030066
Molecular FormulaC20H14F4N6O2
Molecular Weight446.36 g/mol
Exact Mass446.11
IUPAC NameN-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccccc1F
InChIInChI=1S/C20H14F4N6O2/c21-14-6-1-2-7-15(14)26-16(31)10-29-11-25-18-17(19(29)32)27-28-30(18)9-12-4-3-5-13(8-12)20(22,23)24/h1-8,11H,9-10H2,(H,26,31)
InChIKeyQCKCZMCMCFMRRJ-UHFFFAOYSA-N
XLogP2.83
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 45030066) is N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide is O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is QCKCZMCMCFMRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N6O2/c21-14-6-1-2-7-15(14)26-16(31)10-29-11-25-18-17(19(29)32)27-28-30(18)9-12-4-3-5-13(8-12)20(22,23)24/h1-8,11H,9-10H2,(H,26,31).
What are the key properties of N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 446.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 45030066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).