methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate

C26H33F2NO3 — CID 90018415

IUPACmethyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)OC)cc3F)cc2)CC1
InChIInChI=1S/C26H33F2NO3/c1-4-26(28,5-2)18-29-14-12-19(13-15-29)17-32-22-9-6-20(7-10-22)23-11-8-21(16-24(23)27)25(30)31-3/h6-11,16,19H,4-5,12-15,17-18H2,1-3H3
InChIKeyITAWMLAWTYGWRD-UHFFFAOYSA-N
MW445.55 g/mol
LogP5.90
Rot. Bonds9

About methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate

methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate (PubChem CID 90018415) has the molecular formula C26H33F2NO3 and a molecular weight of 445.55 g/mol. Its IUPAC name is methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
PubChem CID90018415
Molecular FormulaC26H33F2NO3
Molecular Weight445.55 g/mol
Exact Mass445.24
IUPAC Namemethyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)OC)cc3F)cc2)CC1
InChIInChI=1S/C26H33F2NO3/c1-4-26(28,5-2)18-29-14-12-19(13-15-29)17-32-22-9-6-20(7-10-22)23-11-8-21(16-24(23)27)25(30)31-3/h6-11,16,19H,4-5,12-15,17-18H2,1-3H3
InChIKeyITAWMLAWTYGWRD-UHFFFAOYSA-N
XLogP5.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate with MolForge

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Related Compounds

[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017434
methyl 3-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoate
CID 90018128
(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118119098
4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid
CID 90018187
methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
CID 118109669
methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90032957
1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol
CID 144852221
methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate
CID 90017587
5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile
CID 141382191
methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate
CID 118109676
(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 90018358
methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
CID 118109656

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate (CID 90018415) is methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)OC)cc3F)cc2)CC1.
What is the InChIKey of methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate?
The InChIKey is ITAWMLAWTYGWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2NO3/c1-4-26(28,5-2)18-29-14-12-19(13-15-29)17-32-22-9-6-20(7-10-22)23-11-8-21(16-24(23)27)25(30)31-3/h6-11,16,19H,4-5,12-15,17-18H2,1-3H3.
What are the key properties of methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate?
methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate has a molecular weight of 445.55 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate is sourced from PubChem (CID 90018415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).