2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid

C20H21F3N2O2 — CID 42641542

IUPAC2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC(N(c2ccccc2)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)15-8-10-17(11-9-15)25(16-5-2-1-3-6-16)18-7-4-12-24(13-18)14-19(26)27/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,26,27)
InChIKeyDLGGROYYEMHPPO-UHFFFAOYSA-N
MW378.39 g/mol
LogP4.39
Rot. Bonds5

About 2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid

2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid (PubChem CID 42641542) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid
PubChem CID42641542
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC(N(c2ccccc2)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)15-8-10-17(11-9-15)25(16-5-2-1-3-6-16)18-7-4-12-24(13-18)14-19(26)27/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,26,27)
InChIKeyDLGGROYYEMHPPO-UHFFFAOYSA-N
XLogP4.39
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid (CID 42641542) is 2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid is O=C(O)CN1CCCC(N(c2ccccc2)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid?
The InChIKey is DLGGROYYEMHPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c21-20(22,23)15-8-10-17(11-9-15)25(16-5-2-1-3-6-16)18-7-4-12-24(13-18)14-19(26)27/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,26,27).
What are the key properties of 2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid?
2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid has a molecular weight of 378.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-[4-(trifluoromethyl)phenyl]anilino)piperidin-1-yl]acetic acid is sourced from PubChem (CID 42641542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).