tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate

C24H28F5N3O5S — CID 170764863

IUPACtert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H28F5N3O5S/c1-23(2,3)37-22(33)32-12-10-31(11-13-32)15-21(19-9-4-16(25)14-20(19)26)30-38(34,35)18-7-5-17(6-8-18)36-24(27,28)29/h4-9,14,21,30H,10-13,15H2,1-3H3
InChIKeyJNJSSNGYTNRGBI-UHFFFAOYSA-N
MW565.56 g/mol
LogP4.44
Rot. Bonds7

About tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate (PubChem CID 170764863) has the molecular formula C24H28F5N3O5S and a molecular weight of 565.56 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
PubChem CID170764863
Molecular FormulaC24H28F5N3O5S
Molecular Weight565.56 g/mol
Exact Mass565.17
IUPAC Nametert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H28F5N3O5S/c1-23(2,3)37-22(33)32-12-10-31(11-13-32)15-21(19-9-4-16(25)14-20(19)26)30-38(34,35)18-7-5-17(6-8-18)36-24(27,28)29/h4-9,14,21,30H,10-13,15H2,1-3H3
InChIKeyJNJSSNGYTNRGBI-UHFFFAOYSA-N
XLogP4.44
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
CID 170764873
N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862427
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate
CID 125497588
tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate
CID 110497987
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 170049610
tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135315685
tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111807496
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 170764866
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861924
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate (CID 170764863) is tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(F)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is JNJSSNGYTNRGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F5N3O5S/c1-23(2,3)37-22(33)32-12-10-31(11-13-32)15-21(19-9-4-16(25)14-20(19)26)30-38(34,35)18-7-5-17(6-8-18)36-24(27,28)29/h4-9,14,21,30H,10-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 565.56 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 170764863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).