3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide

C38H33N3O2 — CID 18668536

IUPAC3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(C)(O)c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cc2)c1
InChIInChI=1S/C38H33N3O2/c1-37(43,31-23-21-28(22-24-31)29-13-12-14-30(25-29)36(42)39-2)35-26-41(27-40-35)38(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-27,43H,1-2H3,(H,39,42)
InChIKeyYDLLKTBJEBQMSC-UHFFFAOYSA-N
MW563.70 g/mol
LogP7.01
Rot. Bonds8

About 3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide

3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide (PubChem CID 18668536) has the molecular formula C38H33N3O2 and a molecular weight of 563.70 g/mol. Its IUPAC name is 3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide
PubChem CID18668536
Molecular FormulaC38H33N3O2
Molecular Weight563.70 g/mol
Exact Mass563.26
IUPAC Name3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(C)(O)c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cc2)c1
InChIInChI=1S/C38H33N3O2/c1-37(43,31-23-21-28(22-24-31)29-13-12-14-30(25-29)36(42)39-2)35-26-41(27-40-35)38(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-27,43H,1-2H3,(H,39,42)
InChIKeyYDLLKTBJEBQMSC-UHFFFAOYSA-N
XLogP7.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 57.01
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
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 3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide (CID 18668536) is 3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(C(C)(O)c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cc2)c1.
What is the InChIKey of 3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide?
The InChIKey is YDLLKTBJEBQMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O2/c1-37(43,31-23-21-28(22-24-31)29-13-12-14-30(25-29)36(42)39-2)35-26-41(27-40-35)38(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-27,43H,1-2H3,(H,39,42).
What are the key properties of 3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide?
3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide has a molecular weight of 563.70 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 18668536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).