tert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate

C39H48F3N7O6S — CID 122687789

IUPACtert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNS(=O)(=O)c2c(C(F)(F)F)ccc(C3CCN(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C39H48F3N7O6S/c1-38(2,3)55-37(50)48-22-18-29(19-23-48)47-20-16-28(17-21-47)32-14-15-33(39(40,41)42)35(56(51,52)43-24-26-6-10-30(53-4)11-7-26)34(32)36-44-45-46-49(36)25-27-8-12-31(54-5)13-9-27/h6-15,28-29,43H,16-25H2,1-5H3
InChIKeySJDKWNQSWDKLAZ-UHFFFAOYSA-N
MW799.92 g/mol
LogP6.48
Rot. Bonds11

About tert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 122687789) has the molecular formula C39H48F3N7O6S and a molecular weight of 799.92 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID122687789
Molecular FormulaC39H48F3N7O6S
Molecular Weight799.92 g/mol
Exact Mass799.33
IUPAC Nametert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNS(=O)(=O)c2c(C(F)(F)F)ccc(C3CCN(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C39H48F3N7O6S/c1-38(2,3)55-37(50)48-22-18-29(19-23-48)47-20-16-28(17-21-47)32-14-15-33(39(40,41)42)35(56(51,52)43-24-26-6-10-30(53-4)11-7-26)34(32)36-44-45-46-49(36)25-27-8-12-31(54-5)13-9-27/h6-15,28-29,43H,16-25H2,1-5H3
InChIKeySJDKWNQSWDKLAZ-UHFFFAOYSA-N
XLogP6.48
TPSA141.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.92
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate (CID 122687789) is tert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate is COc1ccc(CNS(=O)(=O)c2c(C(F)(F)F)ccc(C3CCN(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is SJDKWNQSWDKLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F3N7O6S/c1-38(2,3)55-37(50)48-22-18-29(19-23-48)47-20-16-28(17-21-47)32-14-15-33(39(40,41)42)35(56(51,52)43-24-26-6-10-30(53-4)11-7-26)34(32)36-44-45-46-49(36)25-27-8-12-31(54-5)13-9-27/h6-15,28-29,43H,16-25H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 799.92 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122687789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).