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

C21H24ClFN2O2 — CID 110161320

IUPAC2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid
SMILESO=C(O)CN(CCc1ccc(Cl)cc1)C1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C21H24ClFN2O2/c22-17-6-4-16(5-7-17)8-11-25(15-21(26)27)19-9-12-24(13-10-19)20-3-1-2-18(23)14-20/h1-7,14,19H,8-13,15H2,(H,26,27)
InChIKeyWDUPIBCCOZINMH-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.08
Rot. Bonds7

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

2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid (PubChem CID 110161320) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid
PubChem CID110161320
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Name2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid
SMILESO=C(O)CN(CCc1ccc(Cl)cc1)C1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C21H24ClFN2O2/c22-17-6-4-16(5-7-17)8-11-25(15-21(26)27)19-9-12-24(13-10-19)20-3-1-2-18(23)14-20/h1-7,14,19H,8-13,15H2,(H,26,27)
InChIKeyWDUPIBCCOZINMH-UHFFFAOYSA-N
XLogP4.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid (CID 110161320) is 2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid is O=C(O)CN(CCc1ccc(Cl)cc1)C1CCN(c2cccc(F)c2)CC1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid?
The InChIKey is WDUPIBCCOZINMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c22-17-6-4-16(5-7-17)8-11-25(15-21(26)27)19-9-12-24(13-10-19)20-3-1-2-18(23)14-20/h1-7,14,19H,8-13,15H2,(H,26,27).
What are the key properties of 2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid?
2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid has a molecular weight of 390.89 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 110161320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).