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

C37H33F3N4O3 — CID 139823394

IUPAC1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCc1nc(NC(=O)c2ccccc2Oc2ccccc2)cn1CCCCc1cccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C37H33F3N4O3/c1-24-42-32(43-35(45)30-18-7-8-20-31(30)47-26-14-3-2-4-15-26)22-44(24)21-10-9-12-25-13-11-19-28-27-16-5-6-17-29(27)34(33(25)28)36(46)41-23-37(38,39)40/h2-8,11,13-20,22,34H,9-10,12,21,23H2,1H3,(H,41,46)(H,43,45)
InChIKeyCWWWFRXQPGCQJG-UHFFFAOYSA-N
MW638.69 g/mol
LogP8.05
Rot. Bonds11

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

1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (PubChem CID 139823394) has the molecular formula C37H33F3N4O3 and a molecular weight of 638.69 g/mol. Its IUPAC name is 1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

Molecular Properties

Compound Name1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
PubChem CID139823394
Molecular FormulaC37H33F3N4O3
Molecular Weight638.69 g/mol
Exact Mass638.25
IUPAC Name1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCc1nc(NC(=O)c2ccccc2Oc2ccccc2)cn1CCCCc1cccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C37H33F3N4O3/c1-24-42-32(43-35(45)30-18-7-8-20-31(30)47-26-14-3-2-4-15-26)22-44(24)21-10-9-12-25-13-11-19-28-27-16-5-6-17-29(27)34(33(25)28)36(46)41-23-37(38,39)40/h2-8,11,13-20,22,34H,9-10,12,21,23H2,1H3,(H,41,46)(H,43,45)
InChIKeyCWWWFRXQPGCQJG-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'}

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Related Compounds

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N-butyl-1-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
CID 17916946
9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 18409244
9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 18409246
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The IUPAC name of 1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (CID 139823394) is 1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.
What is the SMILES notation for 1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The canonical SMILES for 1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is Cc1nc(NC(=O)c2ccccc2Oc2ccccc2)cn1CCCCc1cccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2.
What is the InChIKey of 1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The InChIKey is CWWWFRXQPGCQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N4O3/c1-24-42-32(43-35(45)30-18-7-8-20-31(30)47-26-14-3-2-4-15-26)22-44(24)21-10-9-12-25-13-11-19-28-27-16-5-6-17-29(27)34(33(25)28)36(46)41-23-37(38,39)40/h2-8,11,13-20,22,34H,9-10,12,21,23H2,1H3,(H,41,46)(H,43,45).
What are the key properties of 1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-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 1-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is sourced from PubChem (CID 139823394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).