tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate

C44H41ClF4N6O7S2 — CID 58042246

IUPACtert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(c2nncs2)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/C44H41ClF4N6O7S2/c1-43(2,3)62-42(56)54-18-16-53(17-19-54)40-21-29(14-15-50-40)33-20-28(27-6-10-31(11-7-27)44(47,48)49)9-13-36(33)61-38-24-35(46)39(23-34(38)45)64(57,58)55(41-52-51-26-63-41)25-30-8-12-32(59-4)22-37(30)60-5/h6-15,20-24,26H,16-19,25H2,1-5H3
InChIKeyMYXVMEQVOVFZOJ-UHFFFAOYSA-N
MW941.43 g/mol
LogP10.34
Rot. Bonds12

About tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58042246) has the molecular formula C44H41ClF4N6O7S2 and a molecular weight of 941.43 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-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-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58042246
Molecular FormulaC44H41ClF4N6O7S2
Molecular Weight941.43 g/mol
Exact Mass940.21
IUPAC Nametert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(c2nncs2)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/C44H41ClF4N6O7S2/c1-43(2,3)62-42(56)54-18-16-53(17-19-54)40-21-29(14-15-50-40)33-20-28(27-6-10-31(11-7-27)44(47,48)49)9-13-36(33)61-38-24-35(46)39(23-34(38)45)64(57,58)55(41-52-51-26-63-41)25-30-8-12-32(59-4)22-37(30)60-5/h6-15,20-24,26H,16-19,25H2,1-5H3
InChIKeyMYXVMEQVOVFZOJ-UHFFFAOYSA-N
XLogP10.34
TPSA136.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.43
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-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-(1,3,4-thiadiazol-2-yl)sulfamoyl]-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-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate (CID 58042246) is tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-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-(1,3,4-thiadiazol-2-yl)sulfamoyl]-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-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate is COc1ccc(CN(c2nncs2)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-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is MYXVMEQVOVFZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41ClF4N6O7S2/c1-43(2,3)62-42(56)54-18-16-53(17-19-54)40-21-29(14-15-50-40)33-20-28(27-6-10-31(11-7-27)44(47,48)49)9-13-36(33)61-38-24-35(46)39(23-34(38)45)64(57,58)55(41-52-51-26-63-41)25-30-8-12-32(59-4)22-37(30)60-5/h6-15,20-24,26H,16-19,25H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 941.43 g/mol, XLogP of 10.34, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58042246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).