3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

C25H19ClFN5O — CID 136721974

About 3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 136721974) has the molecular formula C25H19ClFN5O and a molecular weight of 459.91 g/mol. Its IUPAC name is 3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
• PubChem CID: 136721974
• Molecular Formula: C25H19ClFN5O
• Molecular Weight: 459.91 g/mol
• Exact Mass: 459.13
• IUPAC Name: 3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
• SMILES: Cc1ccc(C2=C[C@@H](c3ccc(F)cc3)n3nc(NC(=O)c4cccc(Cl)c4)nc3N2)cc1
• InChI: InChI=1S/C25H19ClFN5O/c1-15-5-7-16(8-6-15)21-14-22(17-9-11-20(27)12-10-17)32-25(28-21)30-24(31-32)29-23(33)18-3-2-4-19(26)13-18/h2-14,22H,1H3,(H2,28,29,30,31,33)/t22-/m0/s1
• InChIKey: YLRXAERZAIQXNP-QFIPXVFZSA-N
• XLogP: 5.69
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.91
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?

The IUPAC name of 3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (CID 136721974) is 3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?

The canonical SMILES for 3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is Cc1ccc(C2=C[C@@H](c3ccc(F)cc3)n3nc(NC(=O)c4cccc(Cl)c4)nc3N2)cc1.

What is the InChIKey of 3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?

The InChIKey is YLRXAERZAIQXNP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H19ClFN5O/c1-15-5-7-16(8-6-15)21-14-22(17-9-11-20(27)12-10-17)32-25(28-21)30-24(31-32)29-23(33)18-3-2-4-19(26)13-18/h2-14,22H,1H3,(H2,28,29,30,31,33)/t22-/m0/s1.

What are the key properties of 3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?

3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide has a molecular weight of 459.91 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 136721974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).