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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]carbamate

C39H31Cl4F7N6O6S2 — CID 118540754

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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]carbamate
SMILESO=C(OCC(Cl)(Cl)Cl)N(CCC1CCN(C(=O)C(F)(F)F)CC1)Cc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)ccn1
InChIInChI=1S/C39H31Cl4F7N6O6S2/c40-29-17-33(64(59,60)54-35-53-52-21-63-35)30(44)18-32(29)62-31-5-4-24(23-2-1-3-26(14-23)38(45,46)47)16-28(31)25-6-10-51-27(15-25)19-56(36(58)61-20-37(41,42)43)13-9-22-7-11-55(12-8-22)34(57)39(48,49)50/h1-6,10,14-18,21-22H,7-9,11-13,19-20H2,(H,53,54)
InChIKeyBNDJWKWCWONUCA-UHFFFAOYSA-N
MW1018.64 g/mol
LogP11.17
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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]carbamate (PubChem CID 118540754) has the molecular formula C39H31Cl4F7N6O6S2 and a molecular weight of 1018.64 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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]carbamate
PubChem CID118540754
Molecular FormulaC39H31Cl4F7N6O6S2
Molecular Weight1018.64 g/mol
Exact Mass1016.04
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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]carbamate
SMILESO=C(OCC(Cl)(Cl)Cl)N(CCC1CCN(C(=O)C(F)(F)F)CC1)Cc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)ccn1
InChIInChI=1S/C39H31Cl4F7N6O6S2/c40-29-17-33(64(59,60)54-35-53-52-21-63-35)30(44)18-32(29)62-31-5-4-24(23-2-1-3-26(14-23)38(45,46)47)16-28(31)25-6-10-51-27(15-25)19-56(36(58)61-20-37(41,42)43)13-9-22-7-11-55(12-8-22)34(57)39(48,49)50/h1-6,10,14-18,21-22H,7-9,11-13,19-20H2,(H,53,54)
InChIKeyBNDJWKWCWONUCA-UHFFFAOYSA-N
XLogP11.17
TPSA143.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.64
LogP ≤ 511.17
H-Bond Donors ≤ 51
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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]carbamate (CID 118540754) 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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]carbamate is O=C(OCC(Cl)(Cl)Cl)N(CCC1CCN(C(=O)C(F)(F)F)CC1)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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]carbamate?
The InChIKey is BNDJWKWCWONUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31Cl4F7N6O6S2/c40-29-17-33(64(59,60)54-35-53-52-21-63-35)30(44)18-32(29)62-31-5-4-24(23-2-1-3-26(14-23)38(45,46)47)16-28(31)25-6-10-51-27(15-25)19-56(36(58)61-20-37(41,42)43)13-9-22-7-11-55(12-8-22)34(57)39(48,49)50/h1-6,10,14-18,21-22H,7-9,11-13,19-20H2,(H,53,54).
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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]carbamate has a molecular weight of 1018.64 g/mol, XLogP of 11.17, 13 rotatable bonds, 1 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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 118540754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).