tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate

C33H39F3N2O5 — CID 18174348

IUPACtert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate
SMILESCOc1cc(-c2cccc(CN(c3ccccc3C(F)(F)F)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C33H39F3N2O5/c1-32(2,3)43-31(39)37-16-14-25(15-17-37)38(27-13-8-7-12-26(27)33(34,35)36)21-22-10-9-11-23(18-22)24-19-28(40-4)30(42-6)29(20-24)41-5/h7-13,18-20,25H,14-17,21H2,1-6H3
InChIKeyAQHLPMRFCZXMOM-UHFFFAOYSA-N
MW600.68 g/mol
LogP7.80
Rot. Bonds8

About tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate (PubChem CID 18174348) has the molecular formula C33H39F3N2O5 and a molecular weight of 600.68 g/mol. Its IUPAC name is tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate
PubChem CID18174348
Molecular FormulaC33H39F3N2O5
Molecular Weight600.68 g/mol
Exact Mass600.28
IUPAC Nametert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate
SMILESCOc1cc(-c2cccc(CN(c3ccccc3C(F)(F)F)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C33H39F3N2O5/c1-32(2,3)43-31(39)37-16-14-25(15-17-37)38(27-13-8-7-12-26(27)33(34,35)36)21-22-10-9-11-23(18-22)24-19-28(40-4)30(42-6)29(20-24)41-5/h7-13,18-20,25H,14-17,21H2,1-6H3
InChIKeyAQHLPMRFCZXMOM-UHFFFAOYSA-N
XLogP7.80
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]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-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate (CID 18174348) is tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate is COc1cc(-c2cccc(CN(c3ccccc3C(F)(F)F)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(OC)c1OC.
What is the InChIKey of tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
The InChIKey is AQHLPMRFCZXMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N2O5/c1-32(2,3)43-31(39)37-16-14-25(15-17-37)38(27-13-8-7-12-26(27)33(34,35)36)21-22-10-9-11-23(18-22)24-19-28(40-4)30(42-6)29(20-24)41-5/h7-13,18-20,25H,14-17,21H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate has a molecular weight of 600.68 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 18174348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).