1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea

C34H36F3N3O6 — CID 130449509

About 1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea

1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea (PubChem CID 130449509) has the molecular formula C34H36F3N3O6 and a molecular weight of 639.67 g/mol. Its IUPAC name is 1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea
• PubChem CID: 130449509
• Molecular Formula: C34H36F3N3O6
• Molecular Weight: 639.67 g/mol
• Exact Mass: 639.26
• IUPAC Name: 1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea
• SMILES: COc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNC(=O)NCCCCCCCCCC(=O)C(=O)C(=O)C=O)c1
• InChI: InChI=1S/C34H36F3N3O6/c1-46-31-14-13-24(23-10-9-11-26(18-23)34(35,36)37)20-28(31)25-15-17-38-27(19-25)21-40-33(45)39-16-8-6-4-2-3-5-7-12-29(42)32(44)30(43)22-41/h9-11,13-15,17-20,22H,2-8,12,16,21H2,1H3,(H2,39,40,45)
• InChIKey: DBEUEACMDBGQKI-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 131.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.67
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea?

The IUPAC name of 1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea (CID 130449509) is 1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea.

What is the SMILES notation for 1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea?

The canonical SMILES for 1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea is COc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNC(=O)NCCCCCCCCCC(=O)C(=O)C(=O)C=O)c1.

What is the InChIKey of 1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea?

The InChIKey is DBEUEACMDBGQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O6/c1-46-31-14-13-24(23-10-9-11-26(18-23)34(35,36)37)20-28(31)25-15-17-38-27(19-25)21-40-33(45)39-16-8-6-4-2-3-5-7-12-29(42)32(44)30(43)22-41/h9-11,13-15,17-20,22H,2-8,12,16,21H2,1H3,(H2,39,40,45).

What are the key properties of 1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea?

1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea has a molecular weight of 639.67 g/mol, XLogP of 6.27, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-(10,11,12,13-tetraoxotridecyl)urea is sourced from PubChem (CID 130449509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).