9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C37H33F3N4O3 — CID 18409246

IUPAC9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCc1nc(NC(=O)c2ccccc2Oc2ccccc2)cn1CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C37H33F3N4O3/c1-25-42-33(43-34(45)29-17-7-10-20-32(29)47-26-13-3-2-4-14-26)23-44(25)22-12-11-21-36(35(46)41-24-37(38,39)40)30-18-8-5-15-27(30)28-16-6-9-19-31(28)36/h2-10,13-20,23H,11-12,21-22,24H2,1H3,(H,41,46)(H,43,45)
InChIKeyZMFPHVKULRWMOF-UHFFFAOYSA-N
MW638.69 g/mol
LogP8.05
Rot. Bonds11

About 9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18409246) has the molecular formula C37H33F3N4O3 and a molecular weight of 638.69 g/mol. Its IUPAC name is 9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID18409246
Molecular FormulaC37H33F3N4O3
Molecular Weight638.69 g/mol
Exact Mass638.25
IUPAC Name9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCc1nc(NC(=O)c2ccccc2Oc2ccccc2)cn1CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C37H33F3N4O3/c1-25-42-33(43-34(45)29-17-7-10-20-32(29)47-26-13-3-2-4-14-26)23-44(25)22-12-11-21-36(35(46)41-24-37(38,39)40)30-18-8-5-15-27(30)28-16-6-9-19-31(28)36/h2-10,13-20,23H,11-12,21-22,24H2,1H3,(H,41,46)(H,43,45)
InChIKeyZMFPHVKULRWMOF-UHFFFAOYSA-N
XLogP8.05
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide 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 9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18409246) is 9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is Cc1nc(NC(=O)c2ccccc2Oc2ccccc2)cn1CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is ZMFPHVKULRWMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N4O3/c1-25-42-33(43-34(45)29-17-7-10-20-32(29)47-26-13-3-2-4-14-26)23-44(25)22-12-11-21-36(35(46)41-24-37(38,39)40)30-18-8-5-15-27(30)28-16-6-9-19-31(28)36/h2-10,13-20,23H,11-12,21-22,24H2,1H3,(H,41,46)(H,43,45).
What are the key properties of 9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 638.69 g/mol, XLogP of 8.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18409246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).