tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate

C46H43ClF4N6O7S — CID 58042255

IUPACtert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2F)c(OC)c1
InChIInChI=1S/C46H43ClF4N6O7S/c1-45(2,3)64-44(58)56-21-19-55(20-22-56)42-24-31(15-18-52-42)35-23-30(29-7-11-33(12-8-29)46(49,50)51)10-14-38(35)63-40-27-37(48)41(26-36(40)47)65(59,60)57(43-53-16-6-17-54-43)28-32-9-13-34(61-4)25-39(32)62-5/h6-18,23-27H,19-22,28H2,1-5H3
InChIKeyVVJSUEDHRXRSLY-UHFFFAOYSA-N
MW935.40 g/mol
LogP10.28
Rot. Bonds12

About tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58042255) has the molecular formula C46H43ClF4N6O7S and a molecular weight of 935.40 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58042255
Molecular FormulaC46H43ClF4N6O7S
Molecular Weight935.40 g/mol
Exact Mass934.25
IUPAC Nametert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2F)c(OC)c1
InChIInChI=1S/C46H43ClF4N6O7S/c1-45(2,3)64-44(58)56-21-19-55(20-22-56)42-24-31(15-18-52-42)35-23-30(29-7-11-33(12-8-29)46(49,50)51)10-14-38(35)63-40-27-37(48)41(26-36(40)47)65(59,60)57(43-53-16-6-17-54-43)28-32-9-13-34(61-4)25-39(32)62-5/h6-18,23-27H,19-22,28H2,1-5H3
InChIKeyVVJSUEDHRXRSLY-UHFFFAOYSA-N
XLogP10.28
TPSA136.52 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.40
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate (CID 58042255) is tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate is COc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2F)c(OC)c1.
What is the InChIKey of tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VVJSUEDHRXRSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43ClF4N6O7S/c1-45(2,3)64-44(58)56-21-19-55(20-22-56)42-24-31(15-18-52-42)35-23-30(29-7-11-33(12-8-29)46(49,50)51)10-14-38(35)63-40-27-37(48)41(26-36(40)47)65(59,60)57(43-53-16-6-17-54-43)28-32-9-13-34(61-4)25-39(32)62-5/h6-18,23-27H,19-22,28H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 935.40 g/mol, XLogP of 10.28, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58042255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).