4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C27H26F3N3O5 — CID 86766067

IUPAC4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2ccc(C(F)(F)F)nc12
InChIInChI=1S/C27H26F3N3O5/c1-2-37-21-14-17(13-19-5-8-22(27(28,29)30)31-23(19)21)15-32-11-9-26(10-12-32)16-33(25(36)38-26)20-6-3-18(4-7-20)24(34)35/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,34,35)
InChIKeyVAXAWTWXOCBUPA-UHFFFAOYSA-N
MW529.52 g/mol
LogP5.34
Rot. Bonds6

About 4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 86766067) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is 4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID86766067
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Name4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2ccc(C(F)(F)F)nc12
InChIInChI=1S/C27H26F3N3O5/c1-2-37-21-14-17(13-19-5-8-22(27(28,29)30)31-23(19)21)15-32-11-9-26(10-12-32)16-33(25(36)38-26)20-6-3-18(4-7-20)24(34)35/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,34,35)
InChIKeyVAXAWTWXOCBUPA-UHFFFAOYSA-N
XLogP5.34
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 86766067) is 4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2ccc(C(F)(F)F)nc12.
What is the InChIKey of 4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is VAXAWTWXOCBUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-2-37-21-14-17(13-19-5-8-22(27(28,29)30)31-23(19)21)15-32-11-9-26(10-12-32)16-33(25(36)38-26)20-6-3-18(4-7-20)24(34)35/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,34,35).
What are the key properties of 4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 529.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[8-ethoxy-2-(trifluoromethyl)quinolin-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 86766067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).