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

C27H26ClN5O3 — CID 136822562

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

N-[(5R,7R)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 136822562) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is N-[(5R,7R)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(5R,7R)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 136822562
• Molecular Formula: C27H26ClN5O3
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.17
• IUPAC Name: N-[(5R,7R)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C[C@H](c2ccc(OC)cc2)N3)cc1
• InChI: InChI=1S/C27H26ClN5O3/c1-35-21-11-3-17(4-12-21)15-25(34)30-26-31-27-29-23(18-7-13-22(36-2)14-8-18)16-24(33(27)32-26)19-5-9-20(28)10-6-19/h3-14,23-24H,15-16H2,1-2H3,(H2,29,30,31,32,34)/t23-,24-/m1/s1
• InChIKey: KYJAVTPJJVFMSG-DNQXCXABSA-N
• XLogP: 5.28
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(5R,7R)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide (CID 136822562) is N-[(5R,7R)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[(5R,7R)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C[C@H](c2ccc(OC)cc2)N3)cc1.

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

The InChIKey is KYJAVTPJJVFMSG-DNQXCXABSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c1-35-21-11-3-17(4-12-21)15-25(34)30-26-31-27-29-23(18-7-13-22(36-2)14-8-18)16-24(33(27)32-26)19-5-9-20(28)10-6-19/h3-14,23-24H,15-16H2,1-2H3,(H2,29,30,31,32,34)/t23-,24-/m1/s1.

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

N-[(5R,7R)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 503.99 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R,7R)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 136822562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).