5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole

C28H22F4N4 — CID 58860883

IUPAC5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILES[C-]#[N+]c1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCNCC4)cc2)c1
InChIInChI=1S/C28H22F4N4/c1-33-20-4-2-3-18(13-20)17-5-7-19(8-6-17)27(16-26(27)9-11-34-12-10-26)25-35-23-14-21(28(30,31)32)22(29)15-24(23)36-25/h2-8,13-15,34H,9-12,16H2,(H,35,36)
InChIKeyMHYYVGJEAYRTTE-UHFFFAOYSA-N
MW490.50 g/mol
LogP7.00
Rot. Bonds3

About 5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole

5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 58860883) has the molecular formula C28H22F4N4 and a molecular weight of 490.50 g/mol. Its IUPAC name is 5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID58860883
Molecular FormulaC28H22F4N4
Molecular Weight490.50 g/mol
Exact Mass490.18
IUPAC Name5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILES[C-]#[N+]c1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCNCC4)cc2)c1
InChIInChI=1S/C28H22F4N4/c1-33-20-4-2-3-18(13-20)17-5-7-19(8-6-17)27(16-26(27)9-11-34-12-10-26)25-35-23-14-21(28(30,31)32)22(29)15-24(23)36-25/h2-8,13-15,34H,9-12,16H2,(H,35,36)
InChIKeyMHYYVGJEAYRTTE-UHFFFAOYSA-N
XLogP7.00
TPSA45.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole (CID 58860883) is 5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole is [C-]#[N+]c1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCNCC4)cc2)c1.
What is the InChIKey of 5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is MHYYVGJEAYRTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4/c1-33-20-4-2-3-18(13-20)17-5-7-19(8-6-17)27(16-26(27)9-11-34-12-10-26)25-35-23-14-21(28(30,31)32)22(29)15-24(23)36-25/h2-8,13-15,34H,9-12,16H2,(H,35,36).
What are the key properties of 5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole?
5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 490.50 g/mol, XLogP of 7.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-[4-(3-isocyanophenyl)phenyl]-6-azaspiro[2.5]octan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 58860883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).