[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid

C39H31Cl4F7N6O6S2 — CID 118540755

IUPAC[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid
SMILESO=C(O)N(Cc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)ccn1)CC(CC(Cl)(Cl)Cl)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C39H31Cl4F7N6O6S2/c40-29-15-33(64(60,61)54-35-53-52-20-63-35)30(44)16-32(29)62-31-5-4-23(22-2-1-3-26(12-22)38(45,46)47)14-28(31)24-6-9-51-27(13-24)19-56(36(58)59)18-25(17-37(41,42)43)21-7-10-55(11-8-21)34(57)39(48,49)50/h1-6,9,12-16,20-21,25H,7-8,10-11,17-19H2,(H,53,54)(H,58,59)
InChIKeyMBYMZQLMGVCHPI-UHFFFAOYSA-N
MW1018.64 g/mol
LogP11.33
Rot. Bonds13

About [4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid

[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid (PubChem CID 118540755) has the molecular formula C39H31Cl4F7N6O6S2 and a molecular weight of 1018.64 g/mol. Its IUPAC name is [4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid
PubChem CID118540755
Molecular FormulaC39H31Cl4F7N6O6S2
Molecular Weight1018.64 g/mol
Exact Mass1016.04
IUPAC Name[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid
SMILESO=C(O)N(Cc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)ccn1)CC(CC(Cl)(Cl)Cl)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C39H31Cl4F7N6O6S2/c40-29-15-33(64(60,61)54-35-53-52-20-63-35)30(44)16-32(29)62-31-5-4-23(22-2-1-3-26(12-22)38(45,46)47)14-28(31)24-6-9-51-27(13-24)19-56(36(58)59)18-25(17-37(41,42)43)21-7-10-55(11-8-21)34(57)39(48,49)50/h1-6,9,12-16,20-21,25H,7-8,10-11,17-19H2,(H,53,54)(H,58,59)
InChIKeyMBYMZQLMGVCHPI-UHFFFAOYSA-N
XLogP11.33
TPSA154.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.64
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid?
The IUPAC name of [4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid (CID 118540755) is [4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid.
What is the SMILES notation for [4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid?
The canonical SMILES for [4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid is O=C(O)N(Cc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)ccn1)CC(CC(Cl)(Cl)Cl)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid?
The InChIKey is MBYMZQLMGVCHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31Cl4F7N6O6S2/c40-29-15-33(64(60,61)54-35-53-52-20-63-35)30(44)16-32(29)62-31-5-4-23(22-2-1-3-26(12-22)38(45,46)47)14-28(31)24-6-9-51-27(13-24)19-56(36(58)59)18-25(17-37(41,42)43)21-7-10-55(11-8-21)34(57)39(48,49)50/h1-6,9,12-16,20-21,25H,7-8,10-11,17-19H2,(H,53,54)(H,58,59).
What are the key properties of [4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid?
[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid has a molecular weight of 1018.64 g/mol, XLogP of 11.33, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-[4,4,4-trichloro-2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butyl]carbamic acid is sourced from PubChem (CID 118540755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).