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

C26H32FN11O — CID 22393477

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

1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea (PubChem CID 22393477) has the molecular formula C26H32FN11O and a molecular weight of 533.62 g/mol. Its IUPAC name is 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
• PubChem CID: 22393477
• Molecular Formula: C26H32FN11O
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.28
• IUPAC Name: 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
• SMILES: Cn1nnnc1-c1cc(NC(=O)NCCCN2CCCC(Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
• InChI: InChI=1S/C26H32FN11O/c1-36-24(30-32-34-36)20-14-21(25-31-33-35-37(25)2)16-23(15-20)29-26(39)28-10-4-12-38-11-3-5-19(17-38)13-18-6-8-22(27)9-7-18/h6-9,14-16,19H,3-5,10-13,17H2,1-2H3,(H2,28,29,39)
• InChIKey: CWHSVBGJMSCSMQ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 131.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea (CID 22393477) is 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea.

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

The canonical SMILES for 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea is Cn1nnnc1-c1cc(NC(=O)NCCCN2CCCC(Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1.

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

The InChIKey is CWHSVBGJMSCSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN11O/c1-36-24(30-32-34-36)20-14-21(25-31-33-35-37(25)2)16-23(15-20)29-26(39)28-10-4-12-38-11-3-5-19(17-38)13-18-6-8-22(27)9-7-18/h6-9,14-16,19H,3-5,10-13,17H2,1-2H3,(H2,28,29,39).

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

1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea has a molecular weight of 533.62 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea is sourced from PubChem (CID 22393477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).