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

C24H24ClFN2O4 — CID 58678117

IUPACmethyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)ccc1OCC(=O)N1CCC(C#N)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H24ClFN2O4/c1-31-23(30)13-18-12-19(25)4-7-21(18)32-15-22(29)28-10-8-24(16-27,9-11-28)14-17-2-5-20(26)6-3-17/h2-7,12H,8-11,13-15H2,1H3
InChIKeyIIAPDIZIXZUTRR-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.95
Rot. Bonds7

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

methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate (PubChem CID 58678117) has the molecular formula C24H24ClFN2O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
PubChem CID58678117
Molecular FormulaC24H24ClFN2O4
Molecular Weight458.92 g/mol
Exact Mass458.14
IUPAC Namemethyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)ccc1OCC(=O)N1CCC(C#N)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H24ClFN2O4/c1-31-23(30)13-18-12-19(25)4-7-21(18)32-15-22(29)28-10-8-24(16-27,9-11-28)14-17-2-5-20(26)6-3-17/h2-7,12H,8-11,13-15H2,1H3
InChIKeyIIAPDIZIXZUTRR-UHFFFAOYSA-N
XLogP3.95
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate?
The IUPAC name of methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate (CID 58678117) is methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate is COC(=O)Cc1cc(Cl)ccc1OCC(=O)N1CCC(C#N)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate?
The InChIKey is IIAPDIZIXZUTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O4/c1-31-23(30)13-18-12-19(25)4-7-21(18)32-15-22(29)28-10-8-24(16-27,9-11-28)14-17-2-5-20(26)6-3-17/h2-7,12H,8-11,13-15H2,1H3.
What are the key properties of methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate?
methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate has a molecular weight of 458.92 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate is sourced from PubChem (CID 58678117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).