CID 171931188

C28H33F3N2O — CID 171931188

IUPAC—
SMILESCCc1cc(C(C)=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C[NH+]1C=C[CH-]1
InChIInChI=1S/C28H33F3N2O/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h7,10-17,23,33H,3-6,8-9,18-19H2,1-2H3
InChIKeyBUXOUEBVQJQACP-UHFFFAOYSA-N
MW470.58 g/mol
LogP6.33
Rot. Bonds8

About CID 171931188

CID 171931188 (PubChem CID 171931188) has the molecular formula C28H33F3N2O and a molecular weight of 470.58 g/mol.

Molecular Properties

Compound NameCID 171931188
PubChem CID171931188
Molecular FormulaC28H33F3N2O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name—
SMILESCCc1cc(C(C)=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C[NH+]1C=C[CH-]1
InChIInChI=1S/C28H33F3N2O/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h7,10-17,23,33H,3-6,8-9,18-19H2,1-2H3
InChIKeyBUXOUEBVQJQACP-UHFFFAOYSA-N
XLogP6.33
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 171931188 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 171931188?
The IUPAC name of CID 171931188 (CID 171931188) is not available.
What is the SMILES notation for CID 171931188?
The canonical SMILES for CID 171931188 is CCc1cc(C(C)=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C[NH+]1C=C[CH-]1.
What is the InChIKey of CID 171931188?
The InChIKey is BUXOUEBVQJQACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h7,10-17,23,33H,3-6,8-9,18-19H2,1-2H3.
What are the key properties of CID 171931188?
CID 171931188 has a molecular weight of 470.58 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171931188 is sourced from PubChem (CID 171931188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).