4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate

C30H34F3N2O7- — CID 158517914

IUPAC4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate
SMILESCCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)ccc1C1CCCO1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H34N2O5.C2HF3O2/c1-2-34-25-16-20(5-10-23(25)24-4-3-15-35-24)18-29-13-11-28(12-14-29)17-26(31)30(19-28)22-8-6-21(7-9-22)27(32)33;3-2(4,5)1(6)7/h5-10,16,24H,2-4,11-15,17-19H2,1H3,(H,32,33);(H,6,7)/p-1
InChIKeyWFSRCKAJKZXCHK-UHFFFAOYSA-M
MW591.60 g/mol
LogP3.95
Rot. Bonds7

About 4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate

4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate (PubChem CID 158517914) has the molecular formula C30H34F3N2O7- and a molecular weight of 591.60 g/mol. Its IUPAC name is 4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate
PubChem CID158517914
Molecular FormulaC30H34F3N2O7-
Molecular Weight591.60 g/mol
Exact Mass591.23
IUPAC Name4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate
SMILESCCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)ccc1C1CCCO1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H34N2O5.C2HF3O2/c1-2-34-25-16-20(5-10-23(25)24-4-3-15-35-24)18-29-13-11-28(12-14-29)17-26(31)30(19-28)22-8-6-21(7-9-22)27(32)33;3-2(4,5)1(6)7/h5-10,16,24H,2-4,11-15,17-19H2,1H3,(H,32,33);(H,6,7)/p-1
InChIKeyWFSRCKAJKZXCHK-UHFFFAOYSA-M
XLogP3.95
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate (CID 158517914) is 4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate is CCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)ccc1C1CCCO1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate?
The InChIKey is WFSRCKAJKZXCHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34N2O5.C2HF3O2/c1-2-34-25-16-20(5-10-23(25)24-4-3-15-35-24)18-29-13-11-28(12-14-29)17-26(31)30(19-28)22-8-6-21(7-9-22)27(32)33;3-2(4,5)1(6)7/h5-10,16,24H,2-4,11-15,17-19H2,1H3,(H,32,33);(H,6,7)/p-1.
What are the key properties of 4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate?
4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate has a molecular weight of 591.60 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 158517914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).