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

C23H23F3N4O3 — CID 56603174

IUPAC2-[(3S)-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
SMILESO=C(O)C[C@H]1COC2(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)/t14-/m1/s1
InChIKeyGXUZUPUMLJASRP-CQSZACIVSA-N
MW460.46 g/mol
LogP4.49
Rot. Bonds4

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

2-[(3S)-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 56603174) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-[(3S)-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-[(3S)-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
PubChem CID56603174
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name2-[(3S)-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
SMILESO=C(O)C[C@H]1COC2(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)/t14-/m1/s1
InChIKeyGXUZUPUMLJASRP-CQSZACIVSA-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

Cyclohexanecarboxylic acid, 4-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-4-piperidinyl]oxy]-, trans-
CID 71078515
3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one
CID 56602865
9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid
CID 56603115
2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 56603116
2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
CID 56603118
2-[(3R)-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
CID 56603175
2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid
CID 56603301
2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl]acetic acid
CID 56603353
3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid
CID 56603356
2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]phenyl]cyclohexyl]acetic acid
CID 56959088
3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-3-azaspiro[5.5]undecane-9-carboxylic acid
CID 68046818
2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetic acid
CID 68046989

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-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-[(3S)-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid (CID 56603174) is 2-[(3S)-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-[(3S)-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-[(3S)-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)C[C@H]1COC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)C1.
What is the InChIKey of 2-[(3S)-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-CQSZACIVSA-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)/t14-/m1/s1.
What are the key properties of 2-[(3S)-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid?
2-[(3S)-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-[(3S)-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 56603174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).