2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid

C23H23F3N4O3 — CID 56603118

IUPAC2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
SMILESO=C(O)CC1COC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)C1
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)16-2-3-17-18(10-16)29-21(28-17)15-1-4-19(27-12-15)30-7-5-22(6-8-30)11-14(13-33-22)9-20(31)32/h1-4,10,12,14H,5-9,11,13H2,(H,28,29)(H,31,32)
InChIKeyGXUZUPUMLJASRP-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.49
Rot. Bonds4

About 2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid

2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 56603118) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
PubChem CID56603118
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
SMILESO=C(O)CC1COC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)C1
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)16-2-3-17-18(10-16)29-21(28-17)15-1-4-19(27-12-15)30-7-5-22(6-8-30)11-14(13-33-22)9-20(31)32/h1-4,10,12,14H,5-9,11,13H2,(H,28,29)(H,31,32)
InChIKeyGXUZUPUMLJASRP-UHFFFAOYSA-N
XLogP4.49
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
CID 71110174
8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 56602927
2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenyl]acetic acid
CID 56602630
methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid
CID 162124039
1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid
CID 123864303
4-[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]morpholine
CID 123818187
6-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxypyridine-3-carboxylic acid
CID 71110369
2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 56602744
2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
CID 71110532
2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 56960485
methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate
CID 71110530
1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid
CID 123315338

Frequently Asked Questions

What is the IUPAC name of 2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid?
The IUPAC name of 2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid (CID 56603118) is 2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid is O=C(O)CC1COC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)C1.
What is the InChIKey of 2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid?
The InChIKey is GXUZUPUMLJASRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c24-23(25,26)16-2-3-17-18(10-16)29-21(28-17)15-1-4-19(27-12-15)30-7-5-22(6-8-30)11-14(13-33-22)9-20(31)32/h1-4,10,12,14H,5-9,11,13H2,(H,28,29)(H,31,32).
What are the key properties of 2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid?
2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid has a molecular weight of 460.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 56603118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).