4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide

C40H36FN3O2 — CID 18668656

IUPAC4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(F)c(-c2ccc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C40H36FN3O2/c1-28(2)40(46,34-22-19-29(20-23-34)35-25-30(38(45)42-3)21-24-36(35)41)37-26-44(27-43-37)39(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-28,46H,1-3H3,(H,42,45)
InChIKeyDTWFVKPRVPCAAD-UHFFFAOYSA-N
MW609.75 g/mol
LogP7.78
Rot. Bonds9

About 4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide

4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide (PubChem CID 18668656) has the molecular formula C40H36FN3O2 and a molecular weight of 609.75 g/mol. Its IUPAC name is 4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide
PubChem CID18668656
Molecular FormulaC40H36FN3O2
Molecular Weight609.75 g/mol
Exact Mass609.28
IUPAC Name4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(F)c(-c2ccc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C40H36FN3O2/c1-28(2)40(46,34-22-19-29(20-23-34)35-25-30(38(45)42-3)21-24-36(35)41)37-26-44(27-43-37)39(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-28,46H,1-3H3,(H,42,45)
InChIKeyDTWFVKPRVPCAAD-UHFFFAOYSA-N
XLogP7.78
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

Orteronel
CID 9796590
6-(7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthamide
CID 9883029
Orteronel, (R)-
CID 10335364
rac-7-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-1,2-dihydro-3H-benzo[e]isoindol-3-one
CID 9861918
6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-propan-2-ylnaphthalene-2-carboxamide
CID 9880846
6-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl)-N-isopropyl-2-naphthamide
CID 9906455
N-ethyl-6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)naphthalene-2-carboxamide
CID 9923132
6-(1-Hydroxy-1-(1H-imidazol-4-yl)-2-methyl-propyl)-N-methyl-2-naphthamide
CID 9927224
6-(7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-2-naphthamide
CID 9965885
7-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-2-methyl-1,2-dihydro-3H-benzo[e]isoindol-3-one
CID 12074093
rac-6-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-2,3-dihydro-1H-benzo[f]isoindol-1-one
CID 12074102
rac-6-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-2-methyl-2,3-dihydro-1H-benzo[f]isoindol-1-one
CID 12074103

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide?
The IUPAC name of 4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide (CID 18668656) is 4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide is CNC(=O)c1ccc(F)c(-c2ccc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)cc2)c1.
What is the InChIKey of 4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide?
The InChIKey is DTWFVKPRVPCAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36FN3O2/c1-28(2)40(46,34-22-19-29(20-23-34)35-25-30(38(45)42-3)21-24-36(35)41)37-26-44(27-43-37)39(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-28,46H,1-3H3,(H,42,45).
What are the key properties of 4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide?
4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide has a molecular weight of 609.75 g/mol, XLogP of 7.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 18668656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).