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

C25H33F3N2O3 — CID 21300889

IUPAC4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H33F3N2O3/c1-19(2)32-22-10-6-21(7-11-22)29(3)15-12-24(31)13-16-30(17-14-24)18-20-4-8-23(9-5-20)33-25(26,27)28/h4-11,19,31H,12-18H2,1-3H3
InChIKeyOMUODZGTYRFEMW-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.23
Rot. Bonds9

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

4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol (PubChem CID 21300889) has the molecular formula C25H33F3N2O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol
PubChem CID21300889
Molecular FormulaC25H33F3N2O3
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Name4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H33F3N2O3/c1-19(2)32-22-10-6-21(7-11-22)29(3)15-12-24(31)13-16-30(17-14-24)18-20-4-8-23(9-5-20)33-25(26,27)28/h4-11,19,31H,12-18H2,1-3H3
InChIKeyOMUODZGTYRFEMW-UHFFFAOYSA-N
XLogP5.23
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol (CID 21300889) is 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol is CC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol?
The InChIKey is OMUODZGTYRFEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O3/c1-19(2)32-22-10-6-21(7-11-22)29(3)15-12-24(31)13-16-30(17-14-24)18-20-4-8-23(9-5-20)33-25(26,27)28/h4-11,19,31H,12-18H2,1-3H3.
What are the key properties of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol?
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol has a molecular weight of 466.54 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 21300889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).