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

C27H26FN5O2 — CID 135956568

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

N-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide (PubChem CID 135956568) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
• PubChem CID: 135956568
• Molecular Formula: C27H26FN5O2
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.21
• IUPAC Name: N-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
• SMILES: COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1
• InChI: InChI=1S/C27H26FN5O2/c1-35-22-14-10-19(11-15-22)23-17-24(20-8-12-21(28)13-9-20)33-27(29-23)31-26(32-33)30-25(34)16-7-18-5-3-2-4-6-18/h2-6,8-15,23-24H,7,16-17H2,1H3,(H2,29,30,31,32,34)/t23-,24-/m1/s1
• InChIKey: INDXUKLVDYYLNI-DNQXCXABSA-N
• XLogP: 5.14
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide (CID 135956568) is N-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide is COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1.

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

The InChIKey is INDXUKLVDYYLNI-DNQXCXABSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-35-22-14-10-19(11-15-22)23-17-24(20-8-12-21(28)13-9-20)33-27(29-23)31-26(32-33)30-25(34)16-7-18-5-3-2-4-6-18/h2-6,8-15,23-24H,7,16-17H2,1H3,(H2,29,30,31,32,34)/t23-,24-/m1/s1.

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

N-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide has a molecular weight of 471.54 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 135956568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).