tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C29H32F3N3O3 — CID 57080478

IUPACtert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C29H32F3N3O3/c1-28(2,3)38-27(37)34-16-14-22(18-23(34)17-20-9-5-4-6-10-20)35(26(36)29(30,31)32)19-21-13-15-33-25-12-8-7-11-24(21)25/h4-13,15,22-23H,14,16-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyGMJIDYKNDBWUHI-XZOQPEGZSA-N
MW527.59 g/mol
LogP6.14
Rot. Bonds5

About tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 57080478) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
PubChem CID57080478
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Nametert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C29H32F3N3O3/c1-28(2,3)38-27(37)34-16-14-22(18-23(34)17-20-9-5-4-6-10-20)35(26(36)29(30,31)32)19-21-13-15-33-25-12-8-7-11-24(21)25/h4-13,15,22-23H,14,16-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyGMJIDYKNDBWUHI-XZOQPEGZSA-N
XLogP6.14
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 57080478) is tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is GMJIDYKNDBWUHI-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-28(2,3)38-27(37)34-16-14-22(18-23(34)17-20-9-5-4-6-10-20)35(26(36)29(30,31)32)19-21-13-15-33-25-12-8-7-11-24(21)25/h4-13,15,22-23H,14,16-19H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 527.59 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 57080478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).