tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C27H33F3N2O3 — CID 54097267

IUPACtert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCc2ccccc2)C(=O)C(F)(F)F)CC1Cc1ccccc1
InChIInChI=1S/C27H33F3N2O3/c1-26(2,3)35-25(34)32-17-15-22(19-23(32)18-21-12-8-5-9-13-21)31(24(33)27(28,29)30)16-14-20-10-6-4-7-11-20/h4-13,22-23H,14-19H2,1-3H3
InChIKeyMXZOVVSGTCNFAY-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.63
Rot. Bonds6

About tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 54097267) has the molecular formula C27H33F3N2O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
PubChem CID54097267
Molecular FormulaC27H33F3N2O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Nametert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCc2ccccc2)C(=O)C(F)(F)F)CC1Cc1ccccc1
InChIInChI=1S/C27H33F3N2O3/c1-26(2,3)35-25(34)32-17-15-22(19-23(32)18-21-12-8-5-9-13-21)31(24(33)27(28,29)30)16-14-20-10-6-4-7-11-20/h4-13,22-23H,14-19H2,1-3H3
InChIKeyMXZOVVSGTCNFAY-UHFFFAOYSA-N
XLogP5.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]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

Related Compounds

N-(1-phenethyl-4-piperidyl)-N-phenethylpropanamide
CID 14129726
(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate
CID 53316899
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
CID 53318204
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
CID 53319561
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
CID 53320856
tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate
CID 53324837
tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate
CID 53326110
N-[(2,4-difluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 168287828
tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate
CID 53316900
N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 53316903

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 54097267) is tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(CCc2ccccc2)C(=O)C(F)(F)F)CC1Cc1ccccc1.
What is the InChIKey of tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is MXZOVVSGTCNFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O3/c1-26(2,3)35-25(34)32-17-15-22(19-23(32)18-21-12-8-5-9-13-21)31(24(33)27(28,29)30)16-14-20-10-6-4-7-11-20/h4-13,22-23H,14-19H2,1-3H3.
What are the key properties of tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 490.57 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 54097267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).