tert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate

C24H33F4N3O4 — CID 102441769

IUPACtert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
SMILESCN(C)CCN(CC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33F4N3O4/c1-23(2,3)35-22(34)30-10-8-16(9-11-30)21(33)31(13-12-29(4)5)15-20(32)17-6-7-19(25)18(14-17)24(26,27)28/h6-7,14,16H,8-13,15H2,1-5H3
InChIKeyRWENKAOXGFWNKB-UHFFFAOYSA-N
MW503.54 g/mol
LogP4.06
Rot. Bonds7

About tert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 102441769) has the molecular formula C24H33F4N3O4 and a molecular weight of 503.54 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID102441769
Molecular FormulaC24H33F4N3O4
Molecular Weight503.54 g/mol
Exact Mass503.24
IUPAC Nametert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
SMILESCN(C)CCN(CC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33F4N3O4/c1-23(2,3)35-22(34)30-10-8-16(9-11-30)21(33)31(13-12-29(4)5)15-20(32)17-6-7-19(25)18(14-17)24(26,27)28/h6-7,14,16H,8-13,15H2,1-5H3
InChIKeyRWENKAOXGFWNKB-UHFFFAOYSA-N
XLogP4.06
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]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-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate (CID 102441769) is tert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate is CN(C)CCN(CC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is RWENKAOXGFWNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F4N3O4/c1-23(2,3)35-22(34)30-10-8-16(9-11-30)21(33)31(13-12-29(4)5)15-20(32)17-6-7-19(25)18(14-17)24(26,27)28/h6-7,14,16H,8-13,15H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 503.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylamino)ethyl-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 102441769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).