[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-piperidin-4-ylbutyl)carbamic acid

C37H32Cl4F4N6O5S2 — CID 118540742

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-piperidin-4-ylbutyl)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)C1CCNCC1
InChIInChI=1S/C37H32Cl4F4N6O5S2/c38-29-15-33(58(54,55)50-34-49-48-20-57-34)30(42)16-32(29)56-31-5-4-23(22-2-1-3-26(12-22)37(43,44)45)14-28(31)24-8-11-47-27(13-24)19-51(35(52)53)18-25(17-36(39,40)41)21-6-9-46-10-7-21/h1-5,8,11-16,20-21,25,46H,6-7,9-10,17-19H2,(H,49,50)(H,52,53)
InChIKeySLABELQKBFLUNQ-UHFFFAOYSA-N
MW922.64 g/mol
LogP10.53
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-piperidin-4-ylbutyl)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-piperidin-4-ylbutyl)carbamic acid (PubChem CID 118540742) has the molecular formula C37H32Cl4F4N6O5S2 and a molecular weight of 922.64 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-piperidin-4-ylbutyl)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-piperidin-4-ylbutyl)carbamic acid
PubChem CID118540742
Molecular FormulaC37H32Cl4F4N6O5S2
Molecular Weight922.64 g/mol
Exact Mass920.06
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-piperidin-4-ylbutyl)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)C1CCNCC1
InChIInChI=1S/C37H32Cl4F4N6O5S2/c38-29-15-33(58(54,55)50-34-49-48-20-57-34)30(42)16-32(29)56-31-5-4-23(22-2-1-3-26(12-22)37(43,44)45)14-28(31)24-8-11-47-27(13-24)19-51(35(52)53)18-25(17-36(39,40)41)21-6-9-46-10-7-21/h1-5,8,11-16,20-21,25,46H,6-7,9-10,17-19H2,(H,49,50)(H,52,53)
InChIKeySLABELQKBFLUNQ-UHFFFAOYSA-N
XLogP10.53
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.64
LogP ≤ 510.53
H-Bond Donors ≤ 53
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-piperidin-4-ylbutyl)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-piperidin-4-ylbutyl)carbamic acid (CID 118540742) 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-piperidin-4-ylbutyl)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-piperidin-4-ylbutyl)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-piperidin-4-ylbutyl)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)C1CCNCC1.
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-piperidin-4-ylbutyl)carbamic acid?
The InChIKey is SLABELQKBFLUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32Cl4F4N6O5S2/c38-29-15-33(58(54,55)50-34-49-48-20-57-34)30(42)16-32(29)56-31-5-4-23(22-2-1-3-26(12-22)37(43,44)45)14-28(31)24-8-11-47-27(13-24)19-51(35(52)53)18-25(17-36(39,40)41)21-6-9-46-10-7-21/h1-5,8,11-16,20-21,25,46H,6-7,9-10,17-19H2,(H,49,50)(H,52,53).
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-piperidin-4-ylbutyl)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-piperidin-4-ylbutyl)carbamic acid has a molecular weight of 922.64 g/mol, XLogP of 10.53, 13 rotatable bonds, 3 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-piperidin-4-ylbutyl)carbamic acid is sourced from PubChem (CID 118540742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).