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(CC1)C2=C(C=CC(=C2)CN3CCN(CC3)C(=O)N4C=CC(=N4)NS(=O)(=O)C)C(F)(F)F
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
MW614.70 g/mol
LogP3.00
Rot. Bonds7

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 614.70 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 Weight614.70 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(CC1)C2=C(C=CC(=C2)CN3CCN(CC3)C(=O)N4C=CC(=N4)NS(=O)(=O)C)C(F)(F)F
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
XLogP3.00
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity1050

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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(CC1)C2=C(C=CC(=C2)CN3CCN(CC3)C(=O)N4C=CC(=N4)NS(=O)(=O)C)C(F)(F)F.
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 614.70 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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).