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

IUPAC2-[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
SMILESO=C(O)Cc1ccc(N2CC3(CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)OC2=O)cc1
InChIInChI=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)
InChIKeyUNTPFGKYKIPSMY-UHFFFAOYSA-N
MW551.53 g/mol
LogP5.27
Rot. Bonds5

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 Name2-[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 CID56602630
Molecular FormulaC28H24F3N5O4
Molecular Weight551.53 g/mol
Exact Mass551.18
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]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2CC3(CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)OC2=O)cc1
InChIInChI=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)
InChIKeyUNTPFGKYKIPSMY-UHFFFAOYSA-N
XLogP5.27
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).