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

C27H37F3N6O5S — CID 135332237

IUPACtert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)CC3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C27H37F3N6O5S/c1-26(2,3)41-25(38)35-10-7-20(8-11-35)21-17-19(5-6-22(21)27(28,29)30)18-33-13-15-34(16-14-33)24(37)36-12-9-23(31-36)32-42(4,39)40/h5-6,9,12,17,20H,7-8,10-11,13-16,18H2,1-4H3,(H,31,32)
InChIKeyNCNDPUSQKRYALL-UHFFFAOYSA-N
MW614.69 g/mol
LogP4.17
Rot. Bonds5

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

tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 135332237) has the molecular formula C27H37F3N6O5S and a molecular weight of 614.69 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID135332237
Molecular FormulaC27H37F3N6O5S
Molecular Weight614.69 g/mol
Exact Mass614.25
IUPAC Nametert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)CC3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C27H37F3N6O5S/c1-26(2,3)41-25(38)35-10-7-20(8-11-35)21-17-19(5-6-22(21)27(28,29)30)18-33-13-15-34(16-14-33)24(37)36-12-9-23(31-36)32-42(4,39)40/h5-6,9,12,17,20H,7-8,10-11,13-16,18H2,1-4H3,(H,31,32)
InChIKeyNCNDPUSQKRYALL-UHFFFAOYSA-N
XLogP4.17
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.69
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 146517661
CID 146517661
CID 135332050
CID 135332050
CID 135332061
CID 135332061
CID 135332099
CID 135332099
CID 135332109
CID 135332109
CID 135332190
CID 135332190
CID 135332255
CID 135332255
CID 135375661
CID 135375661
CID 135375836
CID 135375836
CID 135387754
CID 135387754
CID 138716775
CID 138716775
CID 139413176
CID 139413176

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 135332237) is tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)CC3)ccc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is NCNDPUSQKRYALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N6O5S/c1-26(2,3)41-25(38)35-10-7-20(8-11-35)21-17-19(5-6-22(21)27(28,29)30)18-33-13-15-34(16-14-33)24(37)36-12-9-23(31-36)32-42(4,39)40/h5-6,9,12,17,20H,7-8,10-11,13-16,18H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 614.69 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 135332237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).