N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

C19H14F2N6O2 — CID 45030361

IUPACN-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O)Nc1ccccc1F
InChIInChI=1S/C19H14F2N6O2/c20-13-5-3-4-12(8-13)9-27-18-17(24-25-27)19(29)26(11-22-18)10-16(28)23-15-7-2-1-6-14(15)21/h1-8,11H,9-10H2,(H,23,28)
InChIKeyXIOCUWWQAANSLZ-UHFFFAOYSA-N
MW396.36 g/mol
LogP1.95
Rot. Bonds5

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

N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 45030361) has the molecular formula C19H14F2N6O2 and a molecular weight of 396.36 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID45030361
Molecular FormulaC19H14F2N6O2
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC NameN-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O)Nc1ccccc1F
InChIInChI=1S/C19H14F2N6O2/c20-13-5-3-4-12(8-13)9-27-18-17(24-25-27)19(29)26(11-22-18)10-16(28)23-15-7-2-1-6-14(15)21/h1-8,11H,9-10H2,(H,23,28)
InChIKeyXIOCUWWQAANSLZ-UHFFFAOYSA-N
XLogP1.95
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(2-fluorophenyl)acetamide
CID 7111072
N-(2-fluorophenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030066
N-(3-fluoro-4-methylphenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030365
N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869467
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 45030260
2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 45030386
2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 45030350
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 45030271
N-(4-fluoro-2-methylphenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030090
2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 20869414
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,6-dimethylphenyl)acetamide
CID 51047497
3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869486

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 45030361) is N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is O=C(Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is XIOCUWWQAANSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6O2/c20-13-5-3-4-12(8-13)9-27-18-17(24-25-27)19(29)26(11-22-18)10-16(28)23-15-7-2-1-6-14(15)21/h1-8,11H,9-10H2,(H,23,28).
What are the key properties of N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 396.36 g/mol, XLogP of 1.95, 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-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 45030361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).