methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate

C25H32FN3O4 — CID 46935344

IUPACmethyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCNCC2)cc1
InChIInChI=1S/C25H32FN3O4/c1-18(24(30)32-2)17-33-23-9-5-19(6-10-23)15-28-25(31)29(22-11-13-27-14-12-22)16-20-3-7-21(26)8-4-20/h3-10,18,22,27H,11-17H2,1-2H3,(H,28,31)
InChIKeyXAZPWJVBIUWQGD-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.48
Rot. Bonds9

About methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate

methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 46935344) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID46935344
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Namemethyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCNCC2)cc1
InChIInChI=1S/C25H32FN3O4/c1-18(24(30)32-2)17-33-23-9-5-19(6-10-23)15-28-25(31)29(22-11-13-27-14-12-22)16-20-3-7-21(26)8-4-20/h3-10,18,22,27H,11-17H2,1-2H3,(H,28,31)
InChIKeyXAZPWJVBIUWQGD-UHFFFAOYSA-N
XLogP3.48
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate with MolForge

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Related Compounds

methyl 3-[4-[[[(4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46909551
1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-piperidin-4-ylurea
CID 68759202
1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea
CID 155804667
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
CID 143567878
but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861998
(E)-but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861997
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]-N-piperidin-4-ylacetamide
CID 10097003
1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride
CID 10482665
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxyethanesulfonic acid
CID 11713756
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxy-2-phenylacetic acid
CID 11699840
1-[dideuterio-(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea
CID 25159373
1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 162318410

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate (CID 46935344) is methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate is COC(=O)C(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCNCC2)cc1.
What is the InChIKey of methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is XAZPWJVBIUWQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-18(24(30)32-2)17-33-23-9-5-19(6-10-23)15-28-25(31)29(22-11-13-27-14-12-22)16-20-3-7-21(26)8-4-20/h3-10,18,22,27H,11-17H2,1-2H3,(H,28,31).
What are the key properties of methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 457.55 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 46935344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).