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

C28H24F3N5O5 — CID 56602685

IUPAC2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(N2CC3(CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)OC2=O)cc1
InChIInChI=1S/C28H24F3N5O5/c29-28(30,31)18-2-7-21-22(13-18)34-25(33-21)17-1-8-23(32-14-17)35-11-9-27(10-12-35)16-36(26(39)41-27)19-3-5-20(6-4-19)40-15-24(37)38/h1-8,13-14H,9-12,15-16H2,(H,33,34)(H,37,38)
InChIKeyYEMOGUKTJFYDKK-UHFFFAOYSA-N
MW567.52 g/mol
LogP5.10
Rot. Bonds6

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

2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid (PubChem CID 56602685) has the molecular formula C28H24F3N5O5 and a molecular weight of 567.52 g/mol. Its IUPAC name is 2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid
PubChem CID56602685
Molecular FormulaC28H24F3N5O5
Molecular Weight567.52 g/mol
Exact Mass567.17
IUPAC Name2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(N2CC3(CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)OC2=O)cc1
InChIInChI=1S/C28H24F3N5O5/c29-28(30,31)18-2-7-21-22(13-18)34-25(33-21)17-1-8-23(32-14-17)35-11-9-27(10-12-35)16-36(26(39)41-27)19-3-5-20(6-4-19)40-15-24(37)38/h1-8,13-14H,9-12,15-16H2,(H,33,34)(H,37,38)
InChIKeyYEMOGUKTJFYDKK-UHFFFAOYSA-N
XLogP5.10
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid (CID 56602685) is 2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid is O=C(O)COc1ccc(N2CC3(CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)OC2=O)cc1.
What is the InChIKey of 2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid?
The InChIKey is YEMOGUKTJFYDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O5/c29-28(30,31)18-2-7-21-22(13-18)34-25(33-21)17-1-8-23(32-14-17)35-11-9-27(10-12-35)16-36(26(39)41-27)19-3-5-20(6-4-19)40-15-24(37)38/h1-8,13-14H,9-12,15-16H2,(H,33,34)(H,37,38).
What are the key properties of 2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid?
2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid has a molecular weight of 567.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 56602685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).