methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate

C21H31F3N2O2 — CID 70873920

IUPACmethyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate
SMILESCCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C21H31F3N2O2/c1-7-26(16-8-10-25(11-9-16)20(3,4)5)18-13-15(21(22,23)24)12-17(14(18)2)19(27)28-6/h12-13,16H,7-11H2,1-6H3
InChIKeyUVAFHCUQTKZNAD-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.89
Rot. Bonds4

About methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate

methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate (PubChem CID 70873920) has the molecular formula C21H31F3N2O2 and a molecular weight of 400.49 g/mol. Its IUPAC name is methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate
PubChem CID70873920
Molecular FormulaC21H31F3N2O2
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Namemethyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate
SMILESCCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C21H31F3N2O2/c1-7-26(16-8-10-25(11-9-16)20(3,4)5)18-13-15(21(22,23)24)12-17(14(18)2)19(27)28-6/h12-13,16H,7-11H2,1-6H3
InChIKeyUVAFHCUQTKZNAD-UHFFFAOYSA-N
XLogP4.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate (CID 70873920) is methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate is CCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CCN(C(C)(C)C)CC1.
What is the InChIKey of methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is UVAFHCUQTKZNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O2/c1-7-26(16-8-10-25(11-9-16)20(3,4)5)18-13-15(21(22,23)24)12-17(14(18)2)19(27)28-6/h12-13,16H,7-11H2,1-6H3.
What are the key properties of methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate?
methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 400.49 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-tert-butylpiperidin-4-yl)-ethylamino]-2-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 70873920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).