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

C30H32FN3O2 — CID 19422043

IUPAC4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(CCC(O)(c2ccc(F)cc2)c2cncn2Cc2ccccc2)cc1
InChIInChI=1S/C30H32FN3O2/c1-29(2,3)33-28(35)24-11-9-22(10-12-24)17-18-30(36,25-13-15-26(31)16-14-25)27-19-32-21-34(27)20-23-7-5-4-6-8-23/h4-16,19,21,36H,17-18,20H2,1-3H3,(H,33,35)
InChIKeyITERAUXAKDXMAX-UHFFFAOYSA-N
MW485.60 g/mol
LogP5.47
Rot. Bonds8

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

4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide (PubChem CID 19422043) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is 4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide.

Molecular Properties

Compound Name4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide
PubChem CID19422043
Molecular FormulaC30H32FN3O2
Molecular Weight485.60 g/mol
Exact Mass485.25
IUPAC Name4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(CCC(O)(c2ccc(F)cc2)c2cncn2Cc2ccccc2)cc1
InChIInChI=1S/C30H32FN3O2/c1-29(2,3)33-28(35)24-11-9-22(10-12-24)17-18-30(36,25-13-15-26(31)16-14-25)27-19-32-21-34(27)20-23-7-5-4-6-8-23/h4-16,19,21,36H,17-18,20H2,1-3H3,(H,33,35)
InChIKeyITERAUXAKDXMAX-UHFFFAOYSA-N
XLogP5.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide?
The IUPAC name of 4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide (CID 19422043) is 4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide.
What is the SMILES notation for 4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide?
The canonical SMILES for 4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1ccc(CCC(O)(c2ccc(F)cc2)c2cncn2Cc2ccccc2)cc1.
What is the InChIKey of 4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide?
The InChIKey is ITERAUXAKDXMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O2/c1-29(2,3)33-28(35)24-11-9-22(10-12-24)17-18-30(36,25-13-15-26(31)16-14-25)27-19-32-21-34(27)20-23-7-5-4-6-8-23/h4-16,19,21,36H,17-18,20H2,1-3H3,(H,33,35).
What are the key properties of 4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide?
4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide has a molecular weight of 485.60 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-benzylimidazol-4-yl)-3-(4-fluorophenyl)-3-hydroxypropyl]-N-tert-butylbenzamide is sourced from PubChem (CID 19422043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).