[(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate

C26H26ClF4N5O4S — CID 139433550

IUPAC[(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate
SMILESCN(C)[C@@H]1C[C@](OC=O)(c2cccc(C(F)(F)F)c2)CC[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C26H26ClF4N5O4S/c1-36(2)22-13-25(40-15-37,16-4-3-5-17(10-16)26(29,30)31)8-6-20(22)34-21-12-19(28)23(11-18(21)27)41(38,39)35-24-7-9-32-14-33-24/h3-5,7,9-12,14-15,20,22,34H,6,8,13H2,1-2H3,(H,32,33,35)/t20-,22-,25+/m1/s1
InChIKeyFIBJSQDWIXBSCX-LFAGZIFBSA-N
MW616.04 g/mol
LogP5.05
Rot. Bonds9

About [(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate

[(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate (PubChem CID 139433550) has the molecular formula C26H26ClF4N5O4S and a molecular weight of 616.04 g/mol. Its IUPAC name is [(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate.

Molecular Properties

Compound Name[(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate
PubChem CID139433550
Molecular FormulaC26H26ClF4N5O4S
Molecular Weight616.04 g/mol
Exact Mass615.13
IUPAC Name[(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate
SMILESCN(C)[C@@H]1C[C@](OC=O)(c2cccc(C(F)(F)F)c2)CC[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C26H26ClF4N5O4S/c1-36(2)22-13-25(40-15-37,16-4-3-5-17(10-16)26(29,30)31)8-6-20(22)34-21-12-19(28)23(11-18(21)27)41(38,39)35-24-7-9-32-14-33-24/h3-5,7,9-12,14-15,20,22,34H,6,8,13H2,1-2H3,(H,32,33,35)/t20-,22-,25+/m1/s1
InChIKeyFIBJSQDWIXBSCX-LFAGZIFBSA-N
XLogP5.05
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.04
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate?
The IUPAC name of [(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate (CID 139433550) is [(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate.
What is the SMILES notation for [(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate?
The canonical SMILES for [(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate is CN(C)[C@@H]1C[C@](OC=O)(c2cccc(C(F)(F)F)c2)CC[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of [(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate?
The InChIKey is FIBJSQDWIXBSCX-LFAGZIFBSA-N. The full InChI is InChI=1S/C26H26ClF4N5O4S/c1-36(2)22-13-25(40-15-37,16-4-3-5-17(10-16)26(29,30)31)8-6-20(22)34-21-12-19(28)23(11-18(21)27)41(38,39)35-24-7-9-32-14-33-24/h3-5,7,9-12,14-15,20,22,34H,6,8,13H2,1-2H3,(H,32,33,35)/t20-,22-,25+/m1/s1.
What are the key properties of [(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate?
[(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate has a molecular weight of 616.04 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]cyclohexyl] formate is sourced from PubChem (CID 139433550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).