4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid

C28H24F3N5O3 — CID 56602925

IUPAC4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)CC2=O)cc1
InChIInChI=1S/C28H24F3N5O3/c29-28(30,31)19-4-7-21-22(13-19)34-25(33-21)18-3-8-23(32-15-18)35-11-9-27(10-12-35)14-24(37)36(16-27)20-5-1-17(2-6-20)26(38)39/h1-8,13,15H,9-12,14,16H2,(H,33,34)(H,38,39)
InChIKeyCCTSFBRKXZTPPS-UHFFFAOYSA-N
MW535.53 g/mol
LogP5.37
Rot. Bonds4

About 4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid

4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid (PubChem CID 56602925) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is 4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
PubChem CID56602925
Molecular FormulaC28H24F3N5O3
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC Name4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)CC2=O)cc1
InChIInChI=1S/C28H24F3N5O3/c29-28(30,31)19-4-7-21-22(13-19)34-25(33-21)18-3-8-23(32-15-18)35-11-9-27(10-12-35)14-24(37)36(16-27)20-5-1-17(2-6-20)26(38)39/h1-8,13,15H,9-12,14,16H2,(H,33,34)(H,38,39)
InChIKeyCCTSFBRKXZTPPS-UHFFFAOYSA-N
XLogP5.37
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid?
The IUPAC name of 4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid (CID 56602925) is 4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid?
The canonical SMILES for 4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)CC2=O)cc1.
What is the InChIKey of 4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid?
The InChIKey is CCTSFBRKXZTPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c29-28(30,31)19-4-7-21-22(13-19)34-25(33-21)18-3-8-23(32-15-18)35-11-9-27(10-12-35)14-24(37)36(16-27)20-5-1-17(2-6-20)26(38)39/h1-8,13,15H,9-12,14,16H2,(H,33,34)(H,38,39).
What are the key properties of 4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid?
4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid has a molecular weight of 535.53 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid is sourced from PubChem (CID 56602925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).