2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid

C24H25F3N4O3 — CID 56603301

IUPAC2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid
SMILESO=C(O)CC1CCC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)OC1
InChIInChI=1S/C24H25F3N4O3/c25-24(26,27)17-2-3-18-19(12-17)30-22(29-18)16-1-4-20(28-13-16)31-9-7-23(8-10-31)6-5-15(14-34-23)11-21(32)33/h1-4,12-13,15H,5-11,14H2,(H,29,30)(H,32,33)
InChIKeyLFHXTDBDALXSLW-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.88
Rot. Bonds4

About 2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid

2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid (PubChem CID 56603301) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid
PubChem CID56603301
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid
SMILESO=C(O)CC1CCC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)OC1
InChIInChI=1S/C24H25F3N4O3/c25-24(26,27)17-2-3-18-19(12-17)30-22(29-18)16-1-4-20(28-13-16)31-9-7-23(8-10-31)6-5-15(14-34-23)11-21(32)33/h1-4,12-13,15H,5-11,14H2,(H,29,30)(H,32,33)
InChIKeyLFHXTDBDALXSLW-UHFFFAOYSA-N
XLogP4.88
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid?
The IUPAC name of 2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid (CID 56603301) is 2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid.
What is the SMILES notation for 2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid?
The canonical SMILES for 2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid is O=C(O)CC1CCC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)OC1.
What is the InChIKey of 2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid?
The InChIKey is LFHXTDBDALXSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c25-24(26,27)17-2-3-18-19(12-17)30-22(29-18)16-1-4-20(28-13-16)31-9-7-23(8-10-31)6-5-15(14-34-23)11-21(32)33/h1-4,12-13,15H,5-11,14H2,(H,29,30)(H,32,33).
What are the key properties of 2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid?
2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid has a molecular weight of 474.48 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid is sourced from PubChem (CID 56603301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).