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

C24H16Cl2FN5O — CID 136745580

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

4-chloro-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 136745580) has the molecular formula C24H16Cl2FN5O and a molecular weight of 480.33 g/mol. Its IUPAC name is 4-chloro-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
• PubChem CID: 136745580
• Molecular Formula: C24H16Cl2FN5O
• Molecular Weight: 480.33 g/mol
• Exact Mass: 479.07
• IUPAC Name: 4-chloro-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
• SMILES: O=C(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H16Cl2FN5O/c25-17-7-1-14(2-8-17)20-13-21(15-5-11-19(27)12-6-15)32-24(28-20)30-23(31-32)29-22(33)16-3-9-18(26)10-4-16/h1-13,21H,(H2,28,29,30,31,33)/t21-/m0/s1
• InChIKey: ZQAZWDWWNYIKOR-NRFANRHFSA-N
• XLogP: 6.03
• 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	480.33
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (CID 136745580) is 4-chloro-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

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

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

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

The InChIKey is ZQAZWDWWNYIKOR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H16Cl2FN5O/c25-17-7-1-14(2-8-17)20-13-21(15-5-11-19(27)12-6-15)32-24(28-20)30-23(31-32)29-22(33)16-3-9-18(26)10-4-16/h1-13,21H,(H2,28,29,30,31,33)/t21-/m0/s1.

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

4-chloro-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide has a molecular weight of 480.33 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 136745580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).