methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate

C25H30BrFN2O4 — CID 58678222

IUPACmethyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
SMILESCNCC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Br)cc2CC(=O)OC)CC1
InChIInChI=1S/C25H30BrFN2O4/c1-28-17-25(15-18-3-6-21(27)7-4-18)9-11-29(12-10-25)23(30)16-33-22-8-5-20(26)13-19(22)14-24(31)32-2/h3-8,13,28H,9-12,14-17H2,1-2H3
InChIKeyUFXYOHUQWQBYRV-UHFFFAOYSA-N
MW521.43 g/mol
LogP3.75
Rot. Bonds9

About methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate

methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate (PubChem CID 58678222) has the molecular formula C25H30BrFN2O4 and a molecular weight of 521.43 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
PubChem CID58678222
Molecular FormulaC25H30BrFN2O4
Molecular Weight521.43 g/mol
Exact Mass520.14
IUPAC Namemethyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
SMILESCNCC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Br)cc2CC(=O)OC)CC1
InChIInChI=1S/C25H30BrFN2O4/c1-28-17-25(15-18-3-6-21(27)7-4-18)9-11-29(12-10-25)23(30)16-33-22-8-5-20(26)13-19(22)14-24(31)32-2/h3-8,13,28H,9-12,14-17H2,1-2H3
InChIKeyUFXYOHUQWQBYRV-UHFFFAOYSA-N
XLogP3.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678169
methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678117
methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate
CID 58678149
methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678171
1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone
CID 43277454
ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate
CID 143249143
2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
CID 58678157
[2-[2-[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]urea
CID 11619284
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
[2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium
CID 143249178
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251036
4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 69121361

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate (CID 58678222) is methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate is CNCC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Br)cc2CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate?
The InChIKey is UFXYOHUQWQBYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrFN2O4/c1-28-17-25(15-18-3-6-21(27)7-4-18)9-11-29(12-10-25)23(30)16-33-22-8-5-20(26)13-19(22)14-24(31)32-2/h3-8,13,28H,9-12,14-17H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate?
methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate has a molecular weight of 521.43 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate is sourced from PubChem (CID 58678222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).