CID 165098214

C42H49F3N6O13 — CID 165098214

About CID 165098214

CID 165098214 (PubChem CID 165098214) has the molecular formula C42H49F3N6O13 and a molecular weight of 903.88 g/mol.

Molecular Properties

• Compound Name: CID 165098214
• PubChem CID: 165098214
• Molecular Formula: C42H49F3N6O13
• Molecular Weight: 903.88 g/mol
• Exact Mass: 903.34
• IUPAC Name: —
• SMILES: CNC(=O)Nc1ccc2c(c1)C1(CC1)CC21OC(=O)N(CC(=O)O)C1=O.CNC(=O)Nc1ccc2c(c1)C1(CC1)CC21OC(=O)N(CC(=O)OC(C)(C)C)C1=O.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C21H25N3O6.C17H17N3O6.C2HF3O.C2H6/c1-19(2,3)29-15(25)10-24-16(26)21(30-18(24)28)11-20(7-8-20)14-9-12(5-6-13(14)21)23-17(27)22-4;1-18-14(24)19-9-2-3-10-11(6-9)16(4-5-16)8-17(10)13(23)20(7-12(21)22)15(25)26-17;3-2(4,5)1-6;1-2/h5-6,9H,7-8,10-11H2,1-4H3,(H2,22,23,27);2-3,6H,4-5,7-8H2,1H3,(H,21,22)(H2,18,19,24);1H;1-2H3/i;;;1D
• InChIKey: XWIPHIFZPIQBFX-PBJKEDEQSA-N
• XLogP: 5.29
• TPSA: 256.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.88
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165098214?

The IUPAC name of CID 165098214 (CID 165098214) is not available.

What is the SMILES notation for CID 165098214?

The canonical SMILES for CID 165098214 is CNC(=O)Nc1ccc2c(c1)C1(CC1)CC21OC(=O)N(CC(=O)O)C1=O.CNC(=O)Nc1ccc2c(c1)C1(CC1)CC21OC(=O)N(CC(=O)OC(C)(C)C)C1=O.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of CID 165098214?

The InChIKey is XWIPHIFZPIQBFX-PBJKEDEQSA-N. The full InChI is InChI=1S/C21H25N3O6.C17H17N3O6.C2HF3O.C2H6/c1-19(2,3)29-15(25)10-24-16(26)21(30-18(24)28)11-20(7-8-20)14-9-12(5-6-13(14)21)23-17(27)22-4;1-18-14(24)19-9-2-3-10-11(6-9)16(4-5-16)8-17(10)13(23)20(7-12(21)22)15(25)26-17;3-2(4,5)1-6;1-2/h5-6,9H,7-8,10-11H2,1-4H3,(H2,22,23,27);2-3,6H,4-5,7-8H2,1H3,(H,21,22)(H2,18,19,24);1H;1-2H3/i;;;1D.

What are the key properties of CID 165098214?

CID 165098214 has a molecular weight of 903.88 g/mol, XLogP of 5.29, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165098214 is sourced from PubChem (CID 165098214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).