1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine

C27H29FN6O2 — CID 1446669

About 1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine

1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 1446669) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

• Compound Name: 1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
• PubChem CID: 1446669
• Molecular Formula: C27H29FN6O2
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.23
• IUPAC Name: 1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
• SMILES: COc1ccccc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C27H29FN6O2/c1-35-24-9-5-3-7-22(24)26(27-29-30-31-34(27)19-20-11-13-21(28)14-12-20)33-17-15-32(16-18-33)23-8-4-6-10-25(23)36-2/h3-14,26H,15-19H2,1-2H3/t26-/m0/s1
• InChIKey: PWXNNAHOZDOBCN-SANMLTNESA-N
• XLogP: 3.79
• TPSA: 68.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine?

The IUPAC name of 1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine (CID 1446669) is 1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine.

What is the SMILES notation for 1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine?

The canonical SMILES for 1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of 1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine?

The InChIKey is PWXNNAHOZDOBCN-SANMLTNESA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-35-24-9-5-3-7-22(24)26(27-29-30-31-34(27)19-20-11-13-21(28)14-12-20)33-17-15-32(16-18-33)23-8-4-6-10-25(23)36-2/h3-14,26H,15-19H2,1-2H3/t26-/m0/s1.

What are the key properties of 1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine?

1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 488.57 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 1446669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).