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

C27H22F3N5O4 — CID 56602926

IUPAC4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)OC2=O)cc1
InChIInChI=1S/C27H22F3N5O4/c28-27(29,30)18-4-7-20-21(13-18)33-23(32-20)17-3-8-22(31-14-17)34-11-9-26(10-12-34)15-35(25(38)39-26)19-5-1-16(2-6-19)24(36)37/h1-8,13-14H,9-12,15H2,(H,32,33)(H,36,37)
InChIKeyUVNZDMAVXBJQHW-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.34
Rot. Bonds4

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

4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56602926) has the molecular formula C27H22F3N5O4 and a molecular weight of 537.50 g/mol. Its IUPAC name is 4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56602926
Molecular FormulaC27H22F3N5O4
Molecular Weight537.50 g/mol
Exact Mass537.16
IUPAC Name4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)OC2=O)cc1
InChIInChI=1S/C27H22F3N5O4/c28-27(29,30)18-4-7-20-21(13-18)33-23(32-20)17-3-8-22(31-14-17)34-11-9-26(10-12-34)15-35(25(38)39-26)19-5-1-16(2-6-19)24(36)37/h1-8,13-14H,9-12,15H2,(H,32,33)(H,36,37)
InChIKeyUVNZDMAVXBJQHW-UHFFFAOYSA-N
XLogP5.34
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56602926) is 4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is UVNZDMAVXBJQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O4/c28-27(29,30)18-4-7-20-21(13-18)33-23(32-20)17-3-8-22(31-14-17)34-11-9-26(10-12-34)15-35(25(38)39-26)19-5-1-16(2-6-19)24(36)37/h1-8,13-14H,9-12,15H2,(H,32,33)(H,36,37).
What are the key properties of 4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 537.50 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56602926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).