tert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate

C28H39F3N6O5S — CID 135332190

IUPACtert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(c2cc(CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)CC3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H39F3N6O5S/c1-27(2,3)42-25(38)19-34-10-7-21(8-11-34)22-17-20(5-6-23(22)28(29,30)31)18-35-13-15-36(16-14-35)26(39)37-12-9-24(32-37)33-43(4,40)41/h5-6,9,12,17,21H,7-8,10-11,13-16,18-19H2,1-4H3,(H,32,33)
InChIKeyJGRNTHWBJXOFJN-UHFFFAOYSA-N
MW628.72 g/mol
LogP3.58
Rot. Bonds7

About tert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate

tert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate (PubChem CID 135332190) has the molecular formula C28H39F3N6O5S and a molecular weight of 628.72 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate
PubChem CID135332190
Molecular FormulaC28H39F3N6O5S
Molecular Weight628.72 g/mol
Exact Mass628.27
IUPAC Nametert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(c2cc(CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)CC3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H39F3N6O5S/c1-27(2,3)42-25(38)19-34-10-7-21(8-11-34)22-17-20(5-6-23(22)28(29,30)31)18-35-13-15-36(16-14-35)26(39)37-12-9-24(32-37)33-43(4,40)41/h5-6,9,12,17,21H,7-8,10-11,13-16,18-19H2,1-4H3,(H,32,33)
InChIKeyJGRNTHWBJXOFJN-UHFFFAOYSA-N
XLogP3.58
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.72
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate (CID 135332190) is tert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(c2cc(CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)CC3)ccc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate?
The InChIKey is JGRNTHWBJXOFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N6O5S/c1-27(2,3)42-25(38)19-34-10-7-21(8-11-34)22-17-20(5-6-23(22)28(29,30)31)18-35-13-15-36(16-14-35)26(39)37-12-9-24(32-37)33-43(4,40)41/h5-6,9,12,17,21H,7-8,10-11,13-16,18-19H2,1-4H3,(H,32,33).
What are the key properties of tert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate?
tert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate has a molecular weight of 628.72 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate is sourced from PubChem (CID 135332190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).