2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate

C37H32Cl4F4N6O5S2 — CID 118540740

IUPAC2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate
SMILESO=C(OCC(Cl)(Cl)Cl)N(CCC1CCNCC1)Cc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)ccn1
InChIInChI=1S/C37H32Cl4F4N6O5S2/c38-29-17-33(58(53,54)50-34-49-48-21-57-34)30(42)18-32(29)56-31-5-4-24(23-2-1-3-26(14-23)37(43,44)45)16-28(31)25-8-12-47-27(15-25)19-51(35(52)55-20-36(39,40)41)13-9-22-6-10-46-11-7-22/h1-5,8,12,14-18,21-22,46H,6-7,9-11,13,19-20H2,(H,49,50)
InChIKeyBCUCJZOCCOZFAE-UHFFFAOYSA-N
MW922.64 g/mol
LogP10.37
Rot. Bonds13

About 2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate

2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate (PubChem CID 118540740) has the molecular formula C37H32Cl4F4N6O5S2 and a molecular weight of 922.64 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate
PubChem CID118540740
Molecular FormulaC37H32Cl4F4N6O5S2
Molecular Weight922.64 g/mol
Exact Mass920.06
IUPAC Name2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate
SMILESO=C(OCC(Cl)(Cl)Cl)N(CCC1CCNCC1)Cc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)ccn1
InChIInChI=1S/C37H32Cl4F4N6O5S2/c38-29-17-33(58(53,54)50-34-49-48-21-57-34)30(42)18-32(29)56-31-5-4-24(23-2-1-3-26(14-23)37(43,44)45)16-28(31)25-8-12-47-27(15-25)19-51(35(52)55-20-36(39,40)41)13-9-22-6-10-46-11-7-22/h1-5,8,12,14-18,21-22,46H,6-7,9-11,13,19-20H2,(H,49,50)
InChIKeyBCUCJZOCCOZFAE-UHFFFAOYSA-N
XLogP10.37
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.64
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate (CID 118540740) is 2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate is O=C(OCC(Cl)(Cl)Cl)N(CCC1CCNCC1)Cc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)ccn1.
What is the InChIKey of 2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate?
The InChIKey is BCUCJZOCCOZFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32Cl4F4N6O5S2/c38-29-17-33(58(53,54)50-34-49-48-21-57-34)30(42)18-32(29)56-31-5-4-24(23-2-1-3-26(14-23)37(43,44)45)16-28(31)25-8-12-47-27(15-25)19-51(35(52)55-20-36(39,40)41)13-9-22-6-10-46-11-7-22/h1-5,8,12,14-18,21-22,46H,6-7,9-11,13,19-20H2,(H,49,50).
What are the key properties of 2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate?
2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate has a molecular weight of 922.64 g/mol, XLogP of 10.37, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-N-(2-piperidin-4-ylethyl)carbamate is sourced from PubChem (CID 118540740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).