2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate

C28H28F3N5O5S — CID 90763776

IUPAC2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N(C(=O)OCCOc3ncccn3)C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H28F3N5O5S/c1-19-6-8-20(9-7-19)23-18-24(28(29,30)31)34-35(23)21-10-12-22(13-11-21)42(38,39)36(27(2,3)4)26(37)41-17-16-40-25-32-14-5-15-33-25/h5-15,18H,16-17H2,1-4H3
InChIKeyFYURFKROJBUYCU-UHFFFAOYSA-N
MW603.62 g/mol
LogP5.66
Rot. Bonds8

About 2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate

2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate (PubChem CID 90763776) has the molecular formula C28H28F3N5O5S and a molecular weight of 603.62 g/mol. Its IUPAC name is 2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Name2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
PubChem CID90763776
Molecular FormulaC28H28F3N5O5S
Molecular Weight603.62 g/mol
Exact Mass603.18
IUPAC Name2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N(C(=O)OCCOc3ncccn3)C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H28F3N5O5S/c1-19-6-8-20(9-7-19)23-18-24(28(29,30)31)34-35(23)21-10-12-22(13-11-21)42(38,39)36(27(2,3)4)26(37)41-17-16-40-25-32-14-5-15-33-25/h5-15,18H,16-17H2,1-4H3
InChIKeyFYURFKROJBUYCU-UHFFFAOYSA-N
XLogP5.66
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
The IUPAC name of 2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate (CID 90763776) is 2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate.
What is the SMILES notation for 2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
The canonical SMILES for 2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N(C(=O)OCCOc3ncccn3)C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
The InChIKey is FYURFKROJBUYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O5S/c1-19-6-8-20(9-7-19)23-18-24(28(29,30)31)34-35(23)21-10-12-22(13-11-21)42(38,39)36(27(2,3)4)26(37)41-17-16-40-25-32-14-5-15-33-25/h5-15,18H,16-17H2,1-4H3.
What are the key properties of 2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate has a molecular weight of 603.62 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 90763776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).