methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate

C26H33F3N2O2 — CID 70873569

IUPACmethyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate
SMILESCCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CC(C)N(Cc2ccccc2)C(C)C1
InChIInChI=1S/C26H33F3N2O2/c1-6-30(24-15-21(26(27,28)29)14-23(19(24)4)25(32)33-5)22-12-17(2)31(18(3)13-22)16-20-10-8-7-9-11-20/h7-11,14-15,17-18,22H,6,12-13,16H2,1-5H3
InChIKeyBFZXVZUQSYCEAB-UHFFFAOYSA-N
MW462.56 g/mol
LogP6.07
Rot. Bonds6

About methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate

methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate (PubChem CID 70873569) has the molecular formula C26H33F3N2O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate
PubChem CID70873569
Molecular FormulaC26H33F3N2O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Namemethyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate
SMILESCCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CC(C)N(Cc2ccccc2)C(C)C1
InChIInChI=1S/C26H33F3N2O2/c1-6-30(24-15-21(26(27,28)29)14-23(19(24)4)25(32)33-5)22-12-17(2)31(18(3)13-22)16-20-10-8-7-9-11-20/h7-11,14-15,17-18,22H,6,12-13,16H2,1-5H3
InChIKeyBFZXVZUQSYCEAB-UHFFFAOYSA-N
XLogP6.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate (CID 70873569) is methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate is CCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CC(C)N(Cc2ccccc2)C(C)C1.
What is the InChIKey of methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is BFZXVZUQSYCEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O2/c1-6-30(24-15-21(26(27,28)29)14-23(19(24)4)25(32)33-5)22-12-17(2)31(18(3)13-22)16-20-10-8-7-9-11-20/h7-11,14-15,17-18,22H,6,12-13,16H2,1-5H3.
What are the key properties of methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate?
methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 462.56 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-benzyl-2,6-dimethylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 70873569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).