tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate

C30H39F3N8O5S — CID 145433533

IUPACtert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C30H39F3N8O5S/c1-29(2,3)46-28(43)39-47(44,45)36-14-9-21-10-15-40(16-11-21)24-18-25(38-27(37-24)30(31,32)33)41-17-12-23(41)26(42)35-13-8-20-4-6-22(19-34)7-5-20/h4-7,18,21,23,36H,8-17H2,1-3H3,(H,35,42)(H,39,43)/t23-/m0/s1
InChIKeyXYYNLAQZTJFRKS-QHCPKHFHSA-N
MW680.75 g/mol
LogP3.27
Rot. Bonds11

About tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate

tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate (PubChem CID 145433533) has the molecular formula C30H39F3N8O5S and a molecular weight of 680.75 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate
PubChem CID145433533
Molecular FormulaC30H39F3N8O5S
Molecular Weight680.75 g/mol
Exact Mass680.27
IUPAC Nametert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C30H39F3N8O5S/c1-29(2,3)46-28(43)39-47(44,45)36-14-9-21-10-15-40(16-11-21)24-18-25(38-27(37-24)30(31,32)33)41-17-12-23(41)26(42)35-13-8-20-4-6-22(19-34)7-5-20/h4-7,18,21,23,36H,8-17H2,1-3H3,(H,35,42)(H,39,43)/t23-/m0/s1
InChIKeyXYYNLAQZTJFRKS-QHCPKHFHSA-N
XLogP3.27
TPSA169.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.75
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate (CID 145433533) is tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate is CC(C)(C)OC(=O)NS(=O)(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate?
The InChIKey is XYYNLAQZTJFRKS-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H39F3N8O5S/c1-29(2,3)46-28(43)39-47(44,45)36-14-9-21-10-15-40(16-11-21)24-18-25(38-27(37-24)30(31,32)33)41-17-12-23(41)26(42)35-13-8-20-4-6-22(19-34)7-5-20/h4-7,18,21,23,36H,8-17H2,1-3H3,(H,35,42)(H,39,43)/t23-/m0/s1.
What are the key properties of tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate?
tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate has a molecular weight of 680.75 g/mol, XLogP of 3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate is sourced from PubChem (CID 145433533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).