2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

C25H27F3N4O2 — CID 56603116

IUPAC2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn1)CC2
InChIInChI=1S/C25H27F3N4O2/c26-25(27,28)18-2-3-19-20(14-18)31-23(30-19)17-1-4-21(29-15-17)32-11-9-24(10-12-32)7-5-16(6-8-24)13-22(33)34/h1-4,14-16H,5-13H2,(H,30,31)(H,33,34)
InChIKeyHMTQTKXSPAGAQJ-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.90
Rot. Bonds4

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

2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 56603116) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID56603116
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn1)CC2
InChIInChI=1S/C25H27F3N4O2/c26-25(27,28)18-2-3-19-20(14-18)31-23(30-19)17-1-4-21(29-15-17)32-11-9-24(10-12-32)7-5-16(6-8-24)13-22(33)34/h1-4,14-16H,5-13H2,(H,30,31)(H,33,34)
InChIKeyHMTQTKXSPAGAQJ-UHFFFAOYSA-N
XLogP5.90
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 56603116) is 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is O=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn1)CC2.
What is the InChIKey of 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is HMTQTKXSPAGAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c26-25(27,28)18-2-3-19-20(14-18)31-23(30-19)17-1-4-21(29-15-17)32-11-9-24(10-12-32)7-5-16(6-8-24)13-22(33)34/h1-4,14-16H,5-13H2,(H,30,31)(H,33,34).
What are the key properties of 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 472.51 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 56603116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).