4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C23H22FN3O — CID 86281737

IUPAC4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCC1=C(C(=NO1)C)C2=CC(=C3C(=C2)NC(=N3)C4CC4)C(C)C5=CC=C(C=C5)F
InChIInChI=1S/C23H22FN3O/c1-12(15-6-8-18(24)9-7-15)19-10-17(21-13(2)27-28-14(21)3)11-20-22(19)26-23(25-20)16-4-5-16/h6-12,16H,4-5H2,1-3H3,(H,25,26)
InChIKeyUTXGSIWMYUWWGY-UHFFFAOYSA-N
MW375.40 g/mol
LogP5.30
Rot. Bonds4

About 4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 86281737) has the molecular formula C23H22FN3O and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID86281737
Molecular FormulaC23H22FN3O
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCC1=C(C(=NO1)C)C2=CC(=C3C(=C2)NC(=N3)C4CC4)C(C)C5=CC=C(C=C5)F
InChIInChI=1S/C23H22FN3O/c1-12(15-6-8-18(24)9-7-15)19-10-17(21-13(2)27-28-14(21)3)11-20-22(19)26-23(25-20)16-4-5-16/h6-12,16H,4-5H2,1-3H3,(H,25,26)
InChIKeyUTXGSIWMYUWWGY-UHFFFAOYSA-N
XLogP5.30
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity550

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.40
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 86281737) is 4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is CC1=C(C(=NO1)C)C2=CC(=C3C(=C2)NC(=N3)C4CC4)C(C)C5=CC=C(C=C5)F.
What is the InChIKey of 4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is UTXGSIWMYUWWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-12(15-6-8-18(24)9-7-15)19-10-17(21-13(2)27-28-14(21)3)11-20-22(19)26-23(25-20)16-4-5-16/h6-12,16H,4-5H2,1-3H3,(H,25,26).
What are the key properties of 4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 375.40 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-7-[1-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 86281737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).