2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide

C35H39F2N7O2 — CID 3262529

About 2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide

2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (PubChem CID 3262529) has the molecular formula C35H39F2N7O2 and a molecular weight of 627.74 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
• PubChem CID: 3262529
• Molecular Formula: C35H39F2N7O2
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.31
• IUPAC Name: 2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
• SMILES: O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccccc2F)n1)C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C35H39F2N7O2/c36-27-17-15-26(16-18-27)33(35(46)38-28-11-5-2-6-12-28)44(29-19-21-42(22-20-29)23-25-9-3-1-4-10-25)32(45)24-43-40-34(39-41-43)30-13-7-8-14-31(30)37/h1,3-4,7-10,13-18,28-29,33H,2,5-6,11-12,19-24H2,(H,38,46)
• InChIKey: YDMQKPWFGWEKCO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (CID 3262529) is 2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccccc2F)n1)C1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

The InChIKey is YDMQKPWFGWEKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N7O2/c36-27-17-15-26(16-18-27)33(35(46)38-28-11-5-2-6-12-28)44(29-19-21-42(22-20-29)23-25-9-3-1-4-10-25)32(45)24-43-40-34(39-41-43)30-13-7-8-14-31(30)37/h1,3-4,7-10,13-18,28-29,33H,2,5-6,11-12,19-24H2,(H,38,46).

What are the key properties of 2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide has a molecular weight of 627.74 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzylpiperidin-4-yl)-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3262529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).