5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide

C33H30BrN3O — CID 162788032

IUPAC5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide
SMILESO=C(CCCCBr)Nc1ccc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1
InChIInChI=1S/C33H30BrN3O/c34-23-11-10-18-32(38)36-30-21-19-26(20-22-30)31-24-37(25-35-31)33(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-9,12-17,19-22,24-25H,10-11,18,23H2,(H,36,38)
InChIKeyADUBOLZJCNJLFR-UHFFFAOYSA-N
MW564.53 g/mol
LogP7.89
Rot. Bonds10

About 5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide

5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide (PubChem CID 162788032) has the molecular formula C33H30BrN3O and a molecular weight of 564.53 g/mol. Its IUPAC name is 5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide.

Molecular Properties

Compound Name5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide
PubChem CID162788032
Molecular FormulaC33H30BrN3O
Molecular Weight564.53 g/mol
Exact Mass563.16
IUPAC Name5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide
SMILESO=C(CCCCBr)Nc1ccc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1
InChIInChI=1S/C33H30BrN3O/c34-23-11-10-18-32(38)36-30-21-19-26(20-22-30)31-24-37(25-35-31)33(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-9,12-17,19-22,24-25H,10-11,18,23H2,(H,36,38)
InChIKeyADUBOLZJCNJLFR-UHFFFAOYSA-N
XLogP7.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(4-phenylphenyl)butanamide
CID 45379211
7-bromo-N-phenylheptanamide
CID 11266084
N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide
CID 68701204
3-(5-bromopentanoylamino)benzoic acid
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5-bromo-N-[4-(1H-pyrazol-5-yl)phenyl]pentanamide
CID 107909041
5-bromo-N-[4-(1,3-thiazol-2-yl)phenyl]pentanamide
CID 114014790
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302
5-bromo-N-[4-(tetrazol-1-yl)phenyl]pentanamide
CID 114014593
5-bromo-N-[4-(diethylamino)phenyl]pentanamide
CID 107907428
N,N'-bis(4-benzamidophenyl)hexanediamide
CID 17235924
tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
CID 176887538
[4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate
CID 15428588

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide?
The IUPAC name of 5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide (CID 162788032) is 5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide.
What is the SMILES notation for 5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide?
The canonical SMILES for 5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide is O=C(CCCCBr)Nc1ccc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1.
What is the InChIKey of 5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide?
The InChIKey is ADUBOLZJCNJLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrN3O/c34-23-11-10-18-32(38)36-30-21-19-26(20-22-30)31-24-37(25-35-31)33(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-9,12-17,19-22,24-25H,10-11,18,23H2,(H,36,38).
What are the key properties of 5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide?
5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide has a molecular weight of 564.53 g/mol, XLogP of 7.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide is sourced from PubChem (CID 162788032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).