tert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate

C37H41ClF2N4O6S — CID 131741338

IUPACtert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(F)c(CC[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3c3ccc(Cl)cc3)cc2F)c(OC)c1
InChIInChI=1S/C37H41ClF2N4O6S/c1-37(2,3)50-36(45)43-17-15-30(24-8-11-28(38)12-9-24)26(21-43)7-6-25-18-32(40)34(20-31(25)39)51(46,47)44(35-14-16-41-23-42-35)22-27-10-13-29(48-4)19-33(27)49-5/h8-14,16,18-20,23,26,30H,6-7,15,17,21-22H2,1-5H3/t26-,30+/m1/s1
InChIKeyAGLQWEMFBFRLAM-VIZCGCQYSA-N
MW743.27 g/mol
LogP7.79
Rot. Bonds11

About tert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate

tert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate (PubChem CID 131741338) has the molecular formula C37H41ClF2N4O6S and a molecular weight of 743.27 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate
PubChem CID131741338
Molecular FormulaC37H41ClF2N4O6S
Molecular Weight743.27 g/mol
Exact Mass742.24
IUPAC Nametert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(F)c(CC[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3c3ccc(Cl)cc3)cc2F)c(OC)c1
InChIInChI=1S/C37H41ClF2N4O6S/c1-37(2,3)50-36(45)43-17-15-30(24-8-11-28(38)12-9-24)26(21-43)7-6-25-18-32(40)34(20-31(25)39)51(46,47)44(35-14-16-41-23-42-35)22-27-10-13-29(48-4)19-33(27)49-5/h8-14,16,18-20,23,26,30H,6-7,15,17,21-22H2,1-5H3/t26-,30+/m1/s1
InChIKeyAGLQWEMFBFRLAM-VIZCGCQYSA-N
XLogP7.79
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.27
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate (CID 131741338) is tert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(F)c(CC[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3c3ccc(Cl)cc3)cc2F)c(OC)c1.
What is the InChIKey of tert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate?
The InChIKey is AGLQWEMFBFRLAM-VIZCGCQYSA-N. The full InChI is InChI=1S/C37H41ClF2N4O6S/c1-37(2,3)50-36(45)43-17-15-30(24-8-11-28(38)12-9-24)26(21-43)7-6-25-18-32(40)34(20-31(25)39)51(46,47)44(35-14-16-41-23-42-35)22-27-10-13-29(48-4)19-33(27)49-5/h8-14,16,18-20,23,26,30H,6-7,15,17,21-22H2,1-5H3/t26-,30+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate has a molecular weight of 743.27 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 131741338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).