3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol

C25H26F3N3O2 — CID 135883248

IUPAC3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol
SMILESOCCCc1cc(-c2ccccc2C(F)(F)F)cc2[nH]c(C3=NOC4(CCCCC4)C3)nc12
InChIInChI=1S/C25H26F3N3O2/c26-25(27,28)19-9-3-2-8-18(19)17-13-16(7-6-12-32)22-20(14-17)29-23(30-22)21-15-24(33-31-21)10-4-1-5-11-24/h2-3,8-9,13-14,32H,1,4-7,10-12,15H2,(H,29,30)
InChIKeyGAPVJVYIORQQLN-UHFFFAOYSA-N
MW457.50 g/mol
LogP6.00
Rot. Bonds5

About 3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol

3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol (PubChem CID 135883248) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol
PubChem CID135883248
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol
SMILESOCCCc1cc(-c2ccccc2C(F)(F)F)cc2[nH]c(C3=NOC4(CCCCC4)C3)nc12
InChIInChI=1S/C25H26F3N3O2/c26-25(27,28)19-9-3-2-8-18(19)17-13-16(7-6-12-32)22-20(14-17)29-23(30-22)21-15-24(33-31-21)10-4-1-5-11-24/h2-3,8-9,13-14,32H,1,4-7,10-12,15H2,(H,29,30)
InChIKeyGAPVJVYIORQQLN-UHFFFAOYSA-N
XLogP6.00
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol?
The IUPAC name of 3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol (CID 135883248) is 3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol is OCCCc1cc(-c2ccccc2C(F)(F)F)cc2[nH]c(C3=NOC4(CCCCC4)C3)nc12.
What is the InChIKey of 3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol?
The InChIKey is GAPVJVYIORQQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c26-25(27,28)19-9-3-2-8-18(19)17-13-16(7-6-12-32)22-20(14-17)29-23(30-22)21-15-24(33-31-21)10-4-1-5-11-24/h2-3,8-9,13-14,32H,1,4-7,10-12,15H2,(H,29,30).
What are the key properties of 3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol?
3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol has a molecular weight of 457.50 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]propan-1-ol is sourced from PubChem (CID 135883248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).