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

C23H25F3N4O2S — CID 56602744

IUPAC2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ncc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s1)CC2
InChIInChI=1S/C23H25F3N4O2S/c24-23(25,26)15-1-2-16-17(12-15)29-20(28-16)18-13-27-21(33-18)30-9-7-22(8-10-30)5-3-14(4-6-22)11-19(31)32/h1-2,12-14H,3-11H2,(H,28,29)(H,31,32)
InChIKeyUCCHPUGUVCVXKJ-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.96
Rot. Bonds4

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

2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 56602744) has the molecular formula C23H25F3N4O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID56602744
Molecular FormulaC23H25F3N4O2S
Molecular Weight478.54 g/mol
Exact Mass478.17
IUPAC Name2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ncc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s1)CC2
InChIInChI=1S/C23H25F3N4O2S/c24-23(25,26)15-1-2-16-17(12-15)29-20(28-16)18-13-27-21(33-18)30-9-7-22(8-10-30)5-3-14(4-6-22)11-19(31)32/h1-2,12-14H,3-11H2,(H,28,29)(H,31,32)
InChIKeyUCCHPUGUVCVXKJ-UHFFFAOYSA-N
XLogP5.96
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 56602744) is 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is O=C(O)CC1CCC2(CC1)CCN(c1ncc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s1)CC2.
What is the InChIKey of 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is UCCHPUGUVCVXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2S/c24-23(25,26)15-1-2-16-17(12-15)29-20(28-16)18-13-27-21(33-18)30-9-7-22(8-10-30)5-3-14(4-6-22)11-19(31)32/h1-2,12-14H,3-11H2,(H,28,29)(H,31,32).
What are the key properties of 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 478.54 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 56602744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).