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

C23H23F3N4O3 — CID 56603115

IUPAC9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid
SMILESO=C(O)C1CCC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)OC1
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)16-2-3-17-18(11-16)29-20(28-17)14-1-4-19(27-12-14)30-9-7-22(8-10-30)6-5-15(13-33-22)21(31)32/h1-4,11-12,15H,5-10,13H2,(H,28,29)(H,31,32)
InChIKeyIJJJIHLGDRRLBO-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.49
Rot. Bonds3

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

9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 56603115) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid
PubChem CID56603115
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid
SMILESO=C(O)C1CCC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)OC1
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)16-2-3-17-18(11-16)29-20(28-17)14-1-4-19(27-12-14)30-9-7-22(8-10-30)6-5-15(13-33-22)21(31)32/h1-4,11-12,15H,5-10,13H2,(H,28,29)(H,31,32)
InChIKeyIJJJIHLGDRRLBO-UHFFFAOYSA-N
XLogP4.49
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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
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-[(3S)-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
CID 56603174
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
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
[trans-4-({1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-yl]piperidin-4-yl}oxy)cyclohexyl]acetic acid
CID 71077940

Frequently Asked Questions

What is the IUPAC name of 9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid (CID 56603115) is 9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid is O=C(O)C1CCC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)OC1.
What is the InChIKey of 9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is IJJJIHLGDRRLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c24-23(25,26)16-2-3-17-18(11-16)29-20(28-17)14-1-4-19(27-12-14)30-9-7-22(8-10-30)6-5-15(13-33-22)21(31)32/h1-4,11-12,15H,5-10,13H2,(H,28,29)(H,31,32).
What are the key properties of 9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid?
9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 460.46 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 56603115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).