N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide

C24H17ClFN5O — CID 136745549

About N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide

N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide (PubChem CID 136745549) has the molecular formula C24H17ClFN5O and a molecular weight of 445.89 g/mol. Its IUPAC name is N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
• PubChem CID: 136745549
• Molecular Formula: C24H17ClFN5O
• Molecular Weight: 445.89 g/mol
• Exact Mass: 445.11
• IUPAC Name: N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
• SMILES: O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1ccc(F)cc1
• InChI: InChI=1S/C24H17ClFN5O/c25-18-10-6-16(7-11-18)21-14-20(15-4-2-1-3-5-15)27-24-29-23(30-31(21)24)28-22(32)17-8-12-19(26)13-9-17/h1-14,21H,(H2,27,28,29,30,32)/t21-/m1/s1
• InChIKey: ARDADIUTSHCDKZ-OAQYLSRUSA-N
• XLogP: 5.38
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.89
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide (CID 136745549) is N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?

The canonical SMILES for N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide is O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1ccc(F)cc1.

What is the InChIKey of N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?

The InChIKey is ARDADIUTSHCDKZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H17ClFN5O/c25-18-10-6-16(7-11-18)21-14-20(15-4-2-1-3-5-15)27-24-29-23(30-31(21)24)28-22(32)17-8-12-19(26)13-9-17/h1-14,21H,(H2,27,28,29,30,32)/t21-/m1/s1.

What are the key properties of N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?

N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide has a molecular weight of 445.89 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 136745549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).