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

C25H35Cl2F3N2O3 — CID 21300890

IUPAC4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol;dihydrochloride
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C25H33F3N2O3.2ClH/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;2*1H
InChIKeyBYLDTKMHKIUQTL-UHFFFAOYSA-N
MW539.47 g/mol
LogP6.07
Rot. Bonds9

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

4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol;dihydrochloride (PubChem CID 21300890) has the molecular formula C25H35Cl2F3N2O3 and a molecular weight of 539.47 g/mol. Its IUPAC name is 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol;dihydrochloride.

Molecular Properties

Compound Name4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol;dihydrochloride
PubChem CID21300890
Molecular FormulaC25H35Cl2F3N2O3
Molecular Weight539.47 g/mol
Exact Mass538.20
IUPAC Name4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol;dihydrochloride
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C25H33F3N2O3.2ClH/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;2*1H
InChIKeyBYLDTKMHKIUQTL-UHFFFAOYSA-N
XLogP6.07
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 56.07
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;dihydrochloride?
The IUPAC name of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol;dihydrochloride (CID 21300890) is 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol;dihydrochloride.
What is the SMILES notation for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol;dihydrochloride?
The canonical SMILES for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol;dihydrochloride is CC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1.Cl.Cl.
What is the InChIKey of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol;dihydrochloride?
The InChIKey is BYLDTKMHKIUQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O3.2ClH/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;2*1H.
What are the key properties of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol;dihydrochloride?
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol;dihydrochloride has a molecular weight of 539.47 g/mol, XLogP of 6.07, 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;dihydrochloride is sourced from PubChem (CID 21300890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).