4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol

C25H33F3N2O2 — CID 21300873

IUPAC4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C25H33F3N2O2/c1-19(2)32-23-9-7-22(8-10-23)29(3)14-11-24(31)12-15-30(16-13-24)18-20-5-4-6-21(17-20)25(26,27)28/h4-10,17,19,31H,11-16,18H2,1-3H3
InChIKeyORWXAHAMOKJVNW-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.35
Rot. Bonds8

About 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol

4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol (PubChem CID 21300873) has the molecular formula C25H33F3N2O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
PubChem CID21300873
Molecular FormulaC25H33F3N2O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Name4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C25H33F3N2O2/c1-19(2)32-23-9-7-22(8-10-23)29(3)14-11-24(31)12-15-30(16-13-24)18-20-5-4-6-21(17-20)25(26,27)28/h4-10,17,19,31H,11-16,18H2,1-3H3
InChIKeyORWXAHAMOKJVNW-UHFFFAOYSA-N
XLogP5.35
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol (CID 21300873) is 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol is CC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The InChIKey is ORWXAHAMOKJVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O2/c1-19(2)32-23-9-7-22(8-10-23)29(3)14-11-24(31)12-15-30(16-13-24)18-20-5-4-6-21(17-20)25(26,27)28/h4-10,17,19,31H,11-16,18H2,1-3H3.
What are the key properties of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol has a molecular weight of 450.55 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 21300873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).