N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide

C26H23Cl2N5O — CID 2027689

About N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide

N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide (PubChem CID 2027689) has the molecular formula C26H23Cl2N5O and a molecular weight of 492.41 g/mol. Its IUPAC name is N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
• PubChem CID: 2027689
• Molecular Formula: C26H23Cl2N5O
• Molecular Weight: 492.41 g/mol
• Exact Mass: 491.13
• IUPAC Name: N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccccc1Cl)C[C@H](c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C26H23Cl2N5O/c27-19-13-11-18(12-14-19)22-16-23(20-8-4-5-9-21(20)28)33-26(29-22)31-25(32-33)30-24(34)15-10-17-6-2-1-3-7-17/h1-9,11-14,22-23H,10,15-16H2,(H2,29,30,31,32,34)/t22-,23-/m1/s1
• InChIKey: FSGQZQYDFZPKCU-DHIUTWEWSA-N
• XLogP: 6.30
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.41
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide?

The IUPAC name of N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide (CID 2027689) is N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide?

The canonical SMILES for N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccccc1Cl)C[C@H](c1ccc(Cl)cc1)N2.

What is the InChIKey of N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide?

The InChIKey is FSGQZQYDFZPKCU-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H23Cl2N5O/c27-19-13-11-18(12-14-19)22-16-23(20-8-4-5-9-21(20)28)33-26(29-22)31-25(32-33)30-24(34)15-10-17-6-2-1-3-7-17/h1-9,11-14,22-23H,10,15-16H2,(H2,29,30,31,32,34)/t22-,23-/m1/s1.

What are the key properties of N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide?

N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide has a molecular weight of 492.41 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 2027689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).