2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid

C25H31FN2O4 — CID 69351688

IUPAC2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid
SMILESCCOC(=O)Cc1ccc(CC(=O)O)cc1NC1CCN(CCc2ccccc2F)CC1
InChIInChI=1S/C25H31FN2O4/c1-2-32-25(31)17-20-8-7-18(16-24(29)30)15-23(20)27-21-10-13-28(14-11-21)12-9-19-5-3-4-6-22(19)26/h3-8,15,21,27H,2,9-14,16-17H2,1H3,(H,29,30)
InChIKeyOJYZPBHGTOILNT-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.68
Rot. Bonds10

About 2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid

2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid (PubChem CID 69351688) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid
PubChem CID69351688
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Name2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid
SMILESCCOC(=O)Cc1ccc(CC(=O)O)cc1NC1CCN(CCc2ccccc2F)CC1
InChIInChI=1S/C25H31FN2O4/c1-2-32-25(31)17-20-8-7-18(16-24(29)30)15-23(20)27-21-10-13-28(14-11-21)12-9-19-5-3-4-6-22(19)26/h3-8,15,21,27H,2,9-14,16-17H2,1H3,(H,29,30)
InChIKeyOJYZPBHGTOILNT-UHFFFAOYSA-N
XLogP3.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid with MolForge

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Related Compounds

methyl 2-[3-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]amino]-4-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 18520651
ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate
CID 15549207
2-[2-[(1-propylpiperidin-4-yl)amino]phenyl]acetamide
CID 43738460
1-[2-(2-fluorophenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 43315228
2-(4-fluorophenyl)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110412042
N-(5-chloro-2-methylphenyl)-4-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113108965
4-[2-(2-fluorophenyl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113108977
1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110412011
2-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]ethanamine
CID 95461564
ethyl 4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 110887734
ethyl 4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 39709187
3-[4-(2-fluoroanilino)piperidin-1-yl]-N-(methylcarbamoyl)propanamide
CID 71986668

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid (CID 69351688) is 2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid is CCOC(=O)Cc1ccc(CC(=O)O)cc1NC1CCN(CCc2ccccc2F)CC1.
What is the InChIKey of 2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is OJYZPBHGTOILNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-2-32-25(31)17-20-8-7-18(16-24(29)30)15-23(20)27-21-10-13-28(14-11-21)12-9-19-5-3-4-6-22(19)26/h3-8,15,21,27H,2,9-14,16-17H2,1H3,(H,29,30).
What are the key properties of 2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid?
2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 442.53 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxy-2-oxoethyl)-3-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 69351688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).