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

C19H27F3N2O2 — CID 70873830

IUPACmethyl 3-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(NC2CCN(C(C)(C)C)CC2)c1C
InChIInChI=1S/C19H27F3N2O2/c1-12-15(17(25)26-5)10-13(19(20,21)22)11-16(12)23-14-6-8-24(9-7-14)18(2,3)4/h10-11,14,23H,6-9H2,1-5H3
InChIKeyRBCMOGRGUWPACP-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.48
Rot. Bonds3

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

methyl 3-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate (PubChem CID 70873830) has the molecular formula C19H27F3N2O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is methyl 3-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
PubChem CID70873830
Molecular FormulaC19H27F3N2O2
Molecular Weight372.43 g/mol
Exact Mass372.20
IUPAC Namemethyl 3-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(NC2CCN(C(C)(C)C)CC2)c1C
InChIInChI=1S/C19H27F3N2O2/c1-12-15(17(25)26-5)10-13(19(20,21)22)11-16(12)23-14-6-8-24(9-7-14)18(2,3)4/h10-11,14,23H,6-9H2,1-5H3
InChIKeyRBCMOGRGUWPACP-UHFFFAOYSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1-tert-butylpiperidin-4-yl)amino]-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)amino]-2-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate (CID 70873830) is methyl 3-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)cc(NC2CCN(C(C)(C)C)CC2)c1C.
What is the InChIKey of methyl 3-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is RBCMOGRGUWPACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O2/c1-12-15(17(25)26-5)10-13(19(20,21)22)11-16(12)23-14-6-8-24(9-7-14)18(2,3)4/h10-11,14,23H,6-9H2,1-5H3.
What are the key properties of methyl 3-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
methyl 3-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 372.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 70873830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).