methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate

C34H36F5N3O7 — CID 159822101

IUPACmethyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate
SMILESCCOc1cc(C[NH+]2CCC3(CC2)CC(=O)N(c2ccc(C(=O)OC)cc2)C3)cc(OCC)c1-c1ncc(F)cc1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H35F2N3O5.C2HF3O2/c1-4-41-26-14-21(15-27(42-5-2)29(26)30-25(34)16-23(33)18-35-30)19-36-12-10-32(11-13-36)17-28(38)37(20-32)24-8-6-22(7-9-24)31(39)40-3;3-2(4,5)1(6)7/h6-9,14-16,18H,4-5,10-13,17,19-20H2,1-3H3;(H,6,7)
InChIKeyGSZUXBIKTIBKNI-UHFFFAOYSA-N
MW693.67 g/mol
LogP3.51
Rot. Bonds9

About methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate

methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate (PubChem CID 159822101) has the molecular formula C34H36F5N3O7 and a molecular weight of 693.67 g/mol. Its IUPAC name is methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate
PubChem CID159822101
Molecular FormulaC34H36F5N3O7
Molecular Weight693.67 g/mol
Exact Mass693.25
IUPAC Namemethyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate
SMILESCCOc1cc(C[NH+]2CCC3(CC2)CC(=O)N(c2ccc(C(=O)OC)cc2)C3)cc(OCC)c1-c1ncc(F)cc1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H35F2N3O5.C2HF3O2/c1-4-41-26-14-21(15-27(42-5-2)29(26)30-25(34)16-23(33)18-35-30)19-36-12-10-32(11-13-36)17-28(38)37(20-32)24-8-6-22(7-9-24)31(39)40-3;3-2(4,5)1(6)7/h6-9,14-16,18H,4-5,10-13,17,19-20H2,1-3H3;(H,6,7)
InChIKeyGSZUXBIKTIBKNI-UHFFFAOYSA-N
XLogP3.51
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.67
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate 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 methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate?
The IUPAC name of methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate (CID 159822101) is methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate is CCOc1cc(C[NH+]2CCC3(CC2)CC(=O)N(c2ccc(C(=O)OC)cc2)C3)cc(OCC)c1-c1ncc(F)cc1F.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate?
The InChIKey is GSZUXBIKTIBKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O5.C2HF3O2/c1-4-41-26-14-21(15-27(42-5-2)29(26)30-25(34)16-23(33)18-35-30)19-36-12-10-32(11-13-36)17-28(38)37(20-32)24-8-6-22(7-9-24)31(39)40-3;3-2(4,5)1(6)7/h6-9,14-16,18H,4-5,10-13,17,19-20H2,1-3H3;(H,6,7).
What are the key properties of methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate?
methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate has a molecular weight of 693.67 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 159822101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).