[4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid

C36H32ClF4N5O5S2 — CID 118540761

IUPAC[4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid
SMILESO=C(O)N(CCC1CCNCC1)Cc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)ccn1
InChIInChI=1S/C36H32ClF4N5O5S2/c37-29-17-33(53(49,50)45-34-20-52-21-44-34)30(38)18-32(29)51-31-5-4-24(23-2-1-3-26(14-23)36(39,40)41)16-28(31)25-8-12-43-27(15-25)19-46(35(47)48)13-9-22-6-10-42-11-7-22/h1-5,8,12,14-18,20-22,42,45H,6-7,9-11,13,19H2,(H,47,48)
InChIKeyQCNAWJSSQBJFIH-UHFFFAOYSA-N
MW790.26 g/mol
LogP9.15
Rot. Bonds12

About [4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid

[4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid (PubChem CID 118540761) has the molecular formula C36H32ClF4N5O5S2 and a molecular weight of 790.26 g/mol. Its IUPAC name is [4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid.

Molecular Properties

Compound Name[4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid
PubChem CID118540761
Molecular FormulaC36H32ClF4N5O5S2
Molecular Weight790.26 g/mol
Exact Mass789.15
IUPAC Name[4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid
SMILESO=C(O)N(CCC1CCNCC1)Cc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)ccn1
InChIInChI=1S/C36H32ClF4N5O5S2/c37-29-17-33(53(49,50)45-34-20-52-21-44-34)30(38)18-32(29)51-31-5-4-24(23-2-1-3-26(14-23)36(39,40)41)16-28(31)25-8-12-43-27(15-25)19-46(35(47)48)13-9-22-6-10-42-11-7-22/h1-5,8,12,14-18,20-22,42,45H,6-7,9-11,13,19H2,(H,47,48)
InChIKeyQCNAWJSSQBJFIH-UHFFFAOYSA-N
XLogP9.15
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.26
LogP ≤ 59.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid?
The IUPAC name of [4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid (CID 118540761) is [4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid.
What is the SMILES notation for [4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid?
The canonical SMILES for [4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid is O=C(O)N(CCC1CCNCC1)Cc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)ccn1.
What is the InChIKey of [4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid?
The InChIKey is QCNAWJSSQBJFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClF4N5O5S2/c37-29-17-33(53(49,50)45-34-20-52-21-44-34)30(38)18-32(29)51-31-5-4-24(23-2-1-3-26(14-23)36(39,40)41)16-28(31)25-8-12-43-27(15-25)19-46(35(47)48)13-9-22-6-10-42-11-7-22/h1-5,8,12,14-18,20-22,42,45H,6-7,9-11,13,19H2,(H,47,48).
What are the key properties of [4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid?
[4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid has a molecular weight of 790.26 g/mol, XLogP of 9.15, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2-piperidin-4-ylethyl)carbamic acid is sourced from PubChem (CID 118540761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).