tert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate

C23H32F4N2O2 — CID 57428705

IUPACtert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate
SMILESCC(c1ccc(F)cc1C(F)(F)F)N(CC1CC1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32F4N2O2/c1-15(19-8-7-17(24)13-20(19)23(25,26)27)29(14-16-5-6-16)18-9-11-28(12-10-18)21(30)31-22(2,3)4/h7-8,13,15-16,18H,5-6,9-12,14H2,1-4H3
InChIKeyPVBHTIFZEONJBA-UHFFFAOYSA-N
MW444.51 g/mol
LogP6.02
Rot. Bonds5

About tert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate (PubChem CID 57428705) has the molecular formula C23H32F4N2O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate
PubChem CID57428705
Molecular FormulaC23H32F4N2O2
Molecular Weight444.51 g/mol
Exact Mass444.24
IUPAC Nametert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate
SMILESCC(c1ccc(F)cc1C(F)(F)F)N(CC1CC1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32F4N2O2/c1-15(19-8-7-17(24)13-20(19)23(25,26)27)29(14-16-5-6-16)18-9-11-28(12-10-18)21(30)31-22(2,3)4/h7-8,13,15-16,18H,5-6,9-12,14H2,1-4H3
InChIKeyPVBHTIFZEONJBA-UHFFFAOYSA-N
XLogP6.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]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 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate (CID 57428705) is tert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate is CC(c1ccc(F)cc1C(F)(F)F)N(CC1CC1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate?
The InChIKey is PVBHTIFZEONJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F4N2O2/c1-15(19-8-7-17(24)13-20(19)23(25,26)27)29(14-16-5-6-16)18-9-11-28(12-10-18)21(30)31-22(2,3)4/h7-8,13,15-16,18H,5-6,9-12,14H2,1-4H3.
What are the key properties of tert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclopropylmethyl-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 57428705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).