tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate

C23H23Cl2F3N2O6S — CID 170432755

IUPACtert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H23Cl2F3N2O6S/c1-21(2,3)36-20(32)30-11-10-22(13-30,14-4-9-17(24)18(25)12-14)19(31)29-37(33,34)16-7-5-15(6-8-16)35-23(26,27)28/h4-9,12H,10-11,13H2,1-3H3,(H,29,31)
InChIKeyAPNDNIRMFDRDRK-UHFFFAOYSA-N
MW583.41 g/mol
LogP5.28
Rot. Bonds5

About tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 170432755) has the molecular formula C23H23Cl2F3N2O6S and a molecular weight of 583.41 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID170432755
Molecular FormulaC23H23Cl2F3N2O6S
Molecular Weight583.41 g/mol
Exact Mass582.06
IUPAC Nametert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H23Cl2F3N2O6S/c1-21(2,3)36-20(32)30-11-10-22(13-30,14-4-9-17(24)18(25)12-14)19(31)29-37(33,34)16-7-5-15(6-8-16)35-23(26,27)28/h4-9,12H,10-11,13H2,1-3H3,(H,29,31)
InChIKeyAPNDNIRMFDRDRK-UHFFFAOYSA-N
XLogP5.28
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
CID 164862583
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 170049610
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862303
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
CID 87531508
tert-butyl 4-hydroxy-4-[4-(methylsulfamoyl)phenyl]piperidine-1-carboxylate
CID 59465781
tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate
CID 163711978
benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
CID 164862726
tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 166344502
tert-butyl (3R,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135316019
tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126693842

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate (CID 170432755) is tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is APNDNIRMFDRDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N2O6S/c1-21(2,3)36-20(32)30-11-10-22(13-30,14-4-9-17(24)18(25)12-14)19(31)29-37(33,34)16-7-5-15(6-8-16)35-23(26,27)28/h4-9,12H,10-11,13H2,1-3H3,(H,29,31).
What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 583.41 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170432755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).