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

C37H33F3N4O3 — CID 67628664

IUPAC1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCc1c(-n2cc(NC(=O)c3ccccc3Oc3ccccc3)nc2C)ccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C37H33F3N4O3/c1-3-4-14-28-30(20-19-27-25-15-8-9-16-26(25)34(33(27)28)36(46)41-22-37(38,39)40)44-21-32(42-23(44)2)43-35(45)29-17-10-11-18-31(29)47-24-12-6-5-7-13-24/h5-13,15-21,34H,3-4,14,22H2,1-2H3,(H,41,46)(H,43,45)
InChIKeyYVDATEKVLLHRCT-UHFFFAOYSA-N
MW638.69 g/mol
LogP8.36
Rot. Bonds10

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

1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (PubChem CID 67628664) has the molecular formula C37H33F3N4O3 and a molecular weight of 638.69 g/mol. Its IUPAC name is 1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

Molecular Properties

Compound Name1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
PubChem CID67628664
Molecular FormulaC37H33F3N4O3
Molecular Weight638.69 g/mol
Exact Mass638.25
IUPAC Name1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCc1c(-n2cc(NC(=O)c3ccccc3Oc3ccccc3)nc2C)ccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C37H33F3N4O3/c1-3-4-14-28-30(20-19-27-25-15-8-9-16-26(25)34(33(27)28)36(46)41-22-37(38,39)40)44-21-32(42-23(44)2)43-35(45)29-17-10-11-18-31(29)47-24-12-6-5-7-13-24/h5-13,15-21,34H,3-4,14,22H2,1-2H3,(H,41,46)(H,43,45)
InChIKeyYVDATEKVLLHRCT-UHFFFAOYSA-N
XLogP8.36
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The IUPAC name of 1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (CID 67628664) is 1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.
What is the SMILES notation for 1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The canonical SMILES for 1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is CCCCc1c(-n2cc(NC(=O)c3ccccc3Oc3ccccc3)nc2C)ccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2.
What is the InChIKey of 1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The InChIKey is YVDATEKVLLHRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N4O3/c1-3-4-14-28-30(20-19-27-25-15-8-9-16-26(25)34(33(27)28)36(46)41-22-37(38,39)40)44-21-32(42-23(44)2)43-35(45)29-17-10-11-18-31(29)47-24-12-6-5-7-13-24/h5-13,15-21,34H,3-4,14,22H2,1-2H3,(H,41,46)(H,43,45).
What are the key properties of 1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide has a molecular weight of 638.69 g/mol, XLogP of 8.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is sourced from PubChem (CID 67628664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).