2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide

C28H28FN5O4 — CID 136791842

About 2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide

2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide (PubChem CID 136791842) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
• PubChem CID: 136791842
• Molecular Formula: C28H28FN5O4
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.21
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
• SMILES: COc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3nc(NC(=O)Cc4ccc(OC)c(OC)c4)nc3N2)cc1
• InChI: InChI=1S/C28H28FN5O4/c1-36-21-11-7-18(8-12-21)22-16-23(19-5-9-20(29)10-6-19)34-28(30-22)32-27(33-34)31-26(35)15-17-4-13-24(37-2)25(14-17)38-3/h4-14,22-23H,15-16H2,1-3H3,(H2,30,31,32,33,35)/t22-,23+/m1/s1
• InChIKey: XNAUBRDJQMDOSM-PKTZIBPZSA-N
• XLogP: 4.77
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide (CID 136791842) is 2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide is COc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3nc(NC(=O)Cc4ccc(OC)c(OC)c4)nc3N2)cc1.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide?

The InChIKey is XNAUBRDJQMDOSM-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-36-21-11-7-18(8-12-21)22-16-23(19-5-9-20(29)10-6-19)34-28(30-22)32-27(33-34)31-26(35)15-17-4-13-24(37-2)25(14-17)38-3/h4-14,22-23H,15-16H2,1-3H3,(H2,30,31,32,33,35)/t22-,23+/m1/s1.

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide?

2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide has a molecular weight of 517.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 136791842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).