N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide

C25H20FN5O2 — CID 5159998

IUPACN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2
InChIInChI=1S/C25H20FN5O2/c1-33-22-10-6-5-9-19(22)23(32)28-24-29-25-27-20(16-7-3-2-4-8-16)15-21(31(25)30-24)17-11-13-18(26)14-12-17/h2-15,21H,1H3,(H2,27,28,29,30,32)
InChIKeyADYSMSJEADHUSK-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.73
Rot. Bonds5

About N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide

N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide (PubChem CID 5159998) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
PubChem CID5159998
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC NameN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2
InChIInChI=1S/C25H20FN5O2/c1-33-22-10-6-5-9-19(22)23(32)28-24-29-25-27-20(16-7-3-2-4-8-16)15-21(31(25)30-24)17-11-13-18(26)14-12-17/h2-15,21H,1H3,(H2,27,28,29,30,32)
InChIKeyADYSMSJEADHUSK-UHFFFAOYSA-N
XLogP4.73
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide (CID 5159998) is N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2.
What is the InChIKey of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide?
The InChIKey is ADYSMSJEADHUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-33-22-10-6-5-9-19(22)23(32)28-24-29-25-27-20(16-7-3-2-4-8-16)15-21(31(25)30-24)17-11-13-18(26)14-12-17/h2-15,21H,1H3,(H2,27,28,29,30,32).
What are the key properties of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide?
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide has a molecular weight of 441.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 5159998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).