3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid

C26H19F3N4O4 — CID 56603356

IUPAC3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)OC21CCN(c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn2)CC1
InChIInChI=1S/C26H19F3N4O4/c27-26(28,29)16-3-5-19-20(12-16)32-22(31-19)15-2-6-21(30-13-15)33-9-7-25(8-10-33)18-4-1-14(23(34)35)11-17(18)24(36)37-25/h1-6,11-13H,7-10H2,(H,31,32)(H,34,35)
InChIKeyYYEOGOCGDPAYFM-UHFFFAOYSA-N
MW508.46 g/mol
LogP5.01
Rot. Bonds3

About 3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid

3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid (PubChem CID 56603356) has the molecular formula C26H19F3N4O4 and a molecular weight of 508.46 g/mol. Its IUPAC name is 3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid
PubChem CID56603356
Molecular FormulaC26H19F3N4O4
Molecular Weight508.46 g/mol
Exact Mass508.14
IUPAC Name3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)OC21CCN(c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn2)CC1
InChIInChI=1S/C26H19F3N4O4/c27-26(28,29)16-3-5-19-20(12-16)32-22(31-19)15-2-6-21(30-13-15)33-9-7-25(8-10-33)18-4-1-14(23(34)35)11-17(18)24(36)37-25/h1-6,11-13H,7-10H2,(H,31,32)(H,34,35)
InChIKeyYYEOGOCGDPAYFM-UHFFFAOYSA-N
XLogP5.01
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid?
The IUPAC name of 3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid (CID 56603356) is 3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid.
What is the SMILES notation for 3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid?
The canonical SMILES for 3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)OC21CCN(c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn2)CC1.
What is the InChIKey of 3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid?
The InChIKey is YYEOGOCGDPAYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O4/c27-26(28,29)16-3-5-19-20(12-16)32-22(31-19)15-2-6-21(30-13-15)33-9-7-25(8-10-33)18-4-1-14(23(34)35)11-17(18)24(36)37-25/h1-6,11-13H,7-10H2,(H,31,32)(H,34,35).
What are the key properties of 3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid?
3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid has a molecular weight of 508.46 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid is sourced from PubChem (CID 56603356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).