1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea

C28H29F3N6O — CID 19024464

About 1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea

1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea (PubChem CID 19024464) has the molecular formula C28H29F3N6O and a molecular weight of 522.58 g/mol. Its IUPAC name is 1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 19024464
• Molecular Formula: C28H29F3N6O
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.24
• IUPAC Name: 1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea
• SMILES: CCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)N(C)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H29F3N6O/c1-3-4-9-18-37(27(38)36(2)25-13-8-7-12-24(25)28(29,30)31)19-20-14-16-21(17-15-20)22-10-5-6-11-23(22)26-32-34-35-33-26/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,32,33,34,35)
• InChIKey: BMNVZBRCDYWYNQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea (CID 19024464) is 1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea is CCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)N(C)c1ccccc1C(F)(F)F.

What is the InChIKey of 1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is BMNVZBRCDYWYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O/c1-3-4-9-18-37(27(38)36(2)25-13-8-7-12-24(25)28(29,30)31)19-20-14-16-21(17-15-20)22-10-5-6-11-23(22)26-32-34-35-33-26/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,32,33,34,35).

What are the key properties of 1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea?

1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 522.58 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 19024464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).