tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C28H34Cl2F3N3O5S — CID 134548730

IUPACtert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNCC(=O)c1cc(Cl)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H34Cl2F3N3O5S/c1-5-42(39,40)25-7-6-20(29)12-19(25)15-34-16-24(37)18-13-22(28(31,32)33)21(23(30)14-18)17-35-8-10-36(11-9-35)26(38)41-27(2,3)4/h6-7,12-14,34H,5,8-11,15-17H2,1-4H3
InChIKeyISTVQYIVCMYQKF-UHFFFAOYSA-N
MW652.56 g/mol
LogP5.83
Rot. Bonds9

About tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 134548730) has the molecular formula C28H34Cl2F3N3O5S and a molecular weight of 652.56 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID134548730
Molecular FormulaC28H34Cl2F3N3O5S
Molecular Weight652.56 g/mol
Exact Mass651.15
IUPAC Nametert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNCC(=O)c1cc(Cl)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H34Cl2F3N3O5S/c1-5-42(39,40)25-7-6-20(29)12-19(25)15-34-16-24(37)18-13-22(28(31,32)33)21(23(30)14-18)17-35-8-10-36(11-9-35)26(38)41-27(2,3)4/h6-7,12-14,34H,5,8-11,15-17H2,1-4H3
InChIKeyISTVQYIVCMYQKF-UHFFFAOYSA-N
XLogP5.83
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate
CID 130177515
2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 134548671
tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate
CID 159569544
N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 140795309
3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
CID 148914824
4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid
CID 122505068
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate
CID 118043088
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 122504939
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
[4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol
CID 134548567

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 134548730) is tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CCS(=O)(=O)c1ccc(Cl)cc1CNCC(=O)c1cc(Cl)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is ISTVQYIVCMYQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2F3N3O5S/c1-5-42(39,40)25-7-6-20(29)12-19(25)15-34-16-24(37)18-13-22(28(31,32)33)21(23(30)14-18)17-35-8-10-36(11-9-35)26(38)41-27(2,3)4/h6-7,12-14,34H,5,8-11,15-17H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 652.56 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134548730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).