tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate

C29H36F6N2O2 — CID 76675869

IUPACtert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate
SMILESCCC1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(Cc2ccccc2C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H36F6N2O2/c1-6-24-15-23(36-17-19-11-21(28(30,31)32)14-22(12-19)29(33,34)35)16-25(13-20-10-8-7-9-18(20)2)37(24)26(38)39-27(3,4)5/h7-12,14,23-25,36H,6,13,15-17H2,1-5H3
InChIKeyQPEURKAUBUPQRB-UHFFFAOYSA-N
MW558.61 g/mol
LogP7.91
Rot. Bonds6

About tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 76675869) has the molecular formula C29H36F6N2O2 and a molecular weight of 558.61 g/mol. Its IUPAC name is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate
PubChem CID76675869
Molecular FormulaC29H36F6N2O2
Molecular Weight558.61 g/mol
Exact Mass558.27
IUPAC Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate
SMILESCCC1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(Cc2ccccc2C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H36F6N2O2/c1-6-24-15-23(36-17-19-11-21(28(30,31)32)14-22(12-19)29(33,34)35)16-25(13-20-10-8-7-9-18(20)2)37(24)26(38)39-27(3,4)5/h7-12,14,23-25,36H,6,13,15-17H2,1-5H3
InChIKeyQPEURKAUBUPQRB-UHFFFAOYSA-N
XLogP7.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate 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 tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate (CID 76675869) is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate is CCC1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(Cc2ccccc2C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is QPEURKAUBUPQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F6N2O2/c1-6-24-15-23(36-17-19-11-21(28(30,31)32)14-22(12-19)29(33,34)35)16-25(13-20-10-8-7-9-18(20)2)37(24)26(38)39-27(3,4)5/h7-12,14,23-25,36H,6,13,15-17H2,1-5H3.
What are the key properties of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 558.61 g/mol, XLogP of 7.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 76675869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).