2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide

C39H34FN3O2 — CID 18668649

IUPAC2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide
SMILESCC(C)C(O)(c1ccc(-c2ccc(F)c(C(N)=O)c2)cc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C39H34FN3O2/c1-27(2)39(45,33-21-18-28(19-22-33)29-20-23-35(40)34(24-29)37(41)44)36-25-43(26-42-36)38(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-27,45H,1-2H3,(H2,41,44)
InChIKeyUZARYVSLBXVFTO-UHFFFAOYSA-N
MW595.72 g/mol
LogP7.52
Rot. Bonds9

About 2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide

2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide (PubChem CID 18668649) has the molecular formula C39H34FN3O2 and a molecular weight of 595.72 g/mol. Its IUPAC name is 2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide
PubChem CID18668649
Molecular FormulaC39H34FN3O2
Molecular Weight595.72 g/mol
Exact Mass595.26
IUPAC Name2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide
SMILESCC(C)C(O)(c1ccc(-c2ccc(F)c(C(N)=O)c2)cc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C39H34FN3O2/c1-27(2)39(45,33-21-18-28(19-22-33)29-20-23-35(40)34(24-29)37(41)44)36-25-43(26-42-36)38(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-27,45H,1-2H3,(H2,41,44)
InChIKeyUZARYVSLBXVFTO-UHFFFAOYSA-N
XLogP7.52
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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
4'-[1-hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-N-methyl[1,1'-biphenyl]-3-carboxamide
CID 18668614
rac-6-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-N,3-dimethyl-2-naphthamide
CID 18769059
rac-6-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-N,1-dimethyl-2-naphthamide
CID 18769074
rac-6-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-2-naphthamide
CID 18769127

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide?
The IUPAC name of 2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide (CID 18668649) is 2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide is CC(C)C(O)(c1ccc(-c2ccc(F)c(C(N)=O)c2)cc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide?
The InChIKey is UZARYVSLBXVFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN3O2/c1-27(2)39(45,33-21-18-28(19-22-33)29-20-23-35(40)34(24-29)37(41)44)36-25-43(26-42-36)38(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-27,45H,1-2H3,(H2,41,44).
What are the key properties of 2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide?
2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide has a molecular weight of 595.72 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]benzamide is sourced from PubChem (CID 18668649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).