2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C21H22F4N2O2 — CID 110161347

IUPAC2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H22F4N2O2/c22-18-6-1-2-7-19(18)26-10-8-17(9-11-26)27(14-20(28)29)13-15-4-3-5-16(12-15)21(23,24)25/h1-7,12,17H,8-11,13-14H2,(H,28,29)
InChIKeyIUQWWXJMPLEXTP-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.40
Rot. Bonds6

About 2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 110161347) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID110161347
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H22F4N2O2/c22-18-6-1-2-7-19(18)26-10-8-17(9-11-26)27(14-20(28)29)13-15-4-3-5-16(12-15)21(23,24)25/h1-7,12,17H,8-11,13-14H2,(H,28,29)
InChIKeyIUQWWXJMPLEXTP-UHFFFAOYSA-N
XLogP4.40
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 110161347) is 2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is O=C(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is IUQWWXJMPLEXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c22-18-6-1-2-7-19(18)26-10-8-17(9-11-26)27(14-20(28)29)13-15-4-3-5-16(12-15)21(23,24)25/h1-7,12,17H,8-11,13-14H2,(H,28,29).
What are the key properties of 2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 410.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 110161347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).