N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide

C25H22FN5O2 — CID 5142581

IUPACN-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccccc1)N2
InChIInChI=1S/C25H22FN5O2/c26-19-13-11-18(12-14-19)22-15-21(17-7-3-1-4-8-17)27-25-29-24(30-31(22)25)28-23(32)16-33-20-9-5-2-6-10-20/h1-14,21-22H,15-16H2,(H2,27,28,29,30,32)
InChIKeyCELOWCPZCBKZJX-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.58
Rot. Bonds6

About N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide

N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide (PubChem CID 5142581) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide
PubChem CID5142581
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC NameN-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccccc1)N2
InChIInChI=1S/C25H22FN5O2/c26-19-13-11-18(12-14-19)22-15-21(17-7-3-1-4-8-17)27-25-29-24(30-31(22)25)28-23(32)16-33-20-9-5-2-6-10-20/h1-14,21-22H,15-16H2,(H2,27,28,29,30,32)
InChIKeyCELOWCPZCBKZJX-UHFFFAOYSA-N
XLogP4.58
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.58
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-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide (CID 5142581) is N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccccc1)N2.
What is the InChIKey of N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide?
The InChIKey is CELOWCPZCBKZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c26-19-13-11-18(12-14-19)22-15-21(17-7-3-1-4-8-17)27-25-29-24(30-31(22)25)28-23(32)16-33-20-9-5-2-6-10-20/h1-14,21-22H,15-16H2,(H2,27,28,29,30,32).
What are the key properties of N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide?
N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide has a molecular weight of 443.48 g/mol, XLogP of 4.58, 6 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-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 5142581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).