1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea

C29H39FN8O — CID 22393367

About 1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea

1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea (PubChem CID 22393367) has the molecular formula C29H39FN8O and a molecular weight of 534.68 g/mol. Its IUPAC name is 1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea
• PubChem CID: 22393367
• Molecular Formula: C29H39FN8O
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.32
• IUPAC Name: 1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea
• SMILES: Cn1nnnc1-c1cc(NC(=O)NCCCN2CCCC(Cc3ccc(F)cc3)C2)ccc1N1CCCCC1
• InChI: InChI=1S/C29H39FN8O/c1-36-28(33-34-35-36)26-20-25(12-13-27(26)38-17-3-2-4-18-38)32-29(39)31-14-6-16-37-15-5-7-23(21-37)19-22-8-10-24(30)11-9-22/h8-13,20,23H,2-7,14-19,21H2,1H3,(H2,31,32,39)
• InChIKey: PLAKFETZJLRAKR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea?

The IUPAC name of 1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea (CID 22393367) is 1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea.

What is the SMILES notation for 1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea?

The canonical SMILES for 1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea is Cn1nnnc1-c1cc(NC(=O)NCCCN2CCCC(Cc3ccc(F)cc3)C2)ccc1N1CCCCC1.

What is the InChIKey of 1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea?

The InChIKey is PLAKFETZJLRAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN8O/c1-36-28(33-34-35-36)26-20-25(12-13-27(26)38-17-3-2-4-18-38)32-29(39)31-14-6-16-37-15-5-7-23(21-37)19-22-8-10-24(30)11-9-22/h8-13,20,23H,2-7,14-19,21H2,1H3,(H2,31,32,39).

What are the key properties of 1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea?

1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea has a molecular weight of 534.68 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea is sourced from PubChem (CID 22393367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).