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

C28H24F3N5O4 — CID 56602630

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]phenyl]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]phenyl]acetic acid (PubChem CID 56602630) has the molecular formula C28H24F3N5O4 and a molecular weight of 551.53 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]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenyl]acetic acid
• PubChem CID: 56602630
• Molecular Formula: C28H24F3N5O4
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.18
• IUPAC Name: 2-[4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(N2CC3(CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)OC2=O)cc1
• InChI: InChI=1S/C28H24F3N5O4/c29-28(30,31)19-4-7-21-22(14-19)34-25(33-21)18-3-8-23(32-15-18)35-11-9-27(10-12-35)16-36(26(39)40-27)20-5-1-17(2-6-20)13-24(37)38/h1-8,14-15H,9-13,16H2,(H,33,34)(H,37,38)
• InChIKey: UNTPFGKYKIPSMY-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]phenyl]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]phenyl]acetic acid (CID 56602630) 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]phenyl]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]phenyl]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]phenyl]acetic acid is O=C(O)Cc1ccc(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]phenyl]acetic acid?

The InChIKey is UNTPFGKYKIPSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4/c29-28(30,31)19-4-7-21-22(14-19)34-25(33-21)18-3-8-23(32-15-18)35-11-9-27(10-12-35)16-36(26(39)40-27)20-5-1-17(2-6-20)13-24(37)38/h1-8,14-15H,9-13,16H2,(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]phenyl]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]phenyl]acetic acid has a molecular weight of 551.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]phenyl]acetic acid is sourced from PubChem (CID 56602630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).