4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide

C31H34FN3O2 — CID 19421995

IUPAC4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(C(O)(CCCc2ccc(F)cc2)c2cncn2Cc2ccccc2)cc1
InChIInChI=1S/C31H34FN3O2/c1-30(2,3)34-29(36)25-13-15-26(16-14-25)31(37,19-7-10-23-11-17-27(32)18-12-23)28-20-33-22-35(28)21-24-8-5-4-6-9-24/h4-6,8-9,11-18,20,22,37H,7,10,19,21H2,1-3H3,(H,34,36)
InChIKeyYNROJSQZXHMZHN-UHFFFAOYSA-N
MW499.63 g/mol
LogP5.86
Rot. Bonds9

About 4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide

4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide (PubChem CID 19421995) has the molecular formula C31H34FN3O2 and a molecular weight of 499.63 g/mol. Its IUPAC name is 4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide.

Molecular Properties

Compound Name4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide
PubChem CID19421995
Molecular FormulaC31H34FN3O2
Molecular Weight499.63 g/mol
Exact Mass499.26
IUPAC Name4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(C(O)(CCCc2ccc(F)cc2)c2cncn2Cc2ccccc2)cc1
InChIInChI=1S/C31H34FN3O2/c1-30(2,3)34-29(36)25-13-15-26(16-14-25)31(37,19-7-10-23-11-17-27(32)18-12-23)28-20-33-22-35(28)21-24-8-5-4-6-9-24/h4-6,8-9,11-18,20,22,37H,7,10,19,21H2,1-3H3,(H,34,36)
InChIKeyYNROJSQZXHMZHN-UHFFFAOYSA-N
XLogP5.86
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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 4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide?
The IUPAC name of 4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide (CID 19421995) is 4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide.
What is the SMILES notation for 4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide?
The canonical SMILES for 4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1ccc(C(O)(CCCc2ccc(F)cc2)c2cncn2Cc2ccccc2)cc1.
What is the InChIKey of 4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide?
The InChIKey is YNROJSQZXHMZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O2/c1-30(2,3)34-29(36)25-13-15-26(16-14-25)31(37,19-7-10-23-11-17-27(32)18-12-23)28-20-33-22-35(28)21-24-8-5-4-6-9-24/h4-6,8-9,11-18,20,22,37H,7,10,19,21H2,1-3H3,(H,34,36).
What are the key properties of 4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide?
4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide has a molecular weight of 499.63 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-benzylimidazol-4-yl)-4-(4-fluorophenyl)-1-hydroxybutyl]-N-tert-butylbenzamide is sourced from PubChem (CID 19421995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).