tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate

C26H30ClF3N6O4S — CID 161103383

IUPACtert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H30ClF3N6O4S/c1-25(2,3)40-24(37)36-11-4-5-17(36)10-12-41(38,39)18-8-6-15(7-9-18)21-19(26(28,29)30)13-16(14-20(21)27)32-23-33-22(31)34-35-23/h6-9,13-14,17H,4-5,10-12H2,1-3H3,(H4,31,32,33,34,35)
InChIKeyUISOSBOKONEFNO-UHFFFAOYSA-N
MW615.08 g/mol
LogP6.03
Rot. Bonds7

About tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate (PubChem CID 161103383) has the molecular formula C26H30ClF3N6O4S and a molecular weight of 615.08 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
PubChem CID161103383
Molecular FormulaC26H30ClF3N6O4S
Molecular Weight615.08 g/mol
Exact Mass614.17
IUPAC Nametert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H30ClF3N6O4S/c1-25(2,3)40-24(37)36-11-4-5-17(36)10-12-41(38,39)18-8-6-15(7-9-18)21-19(26(28,29)30)13-16(14-20(21)27)32-23-33-22(31)34-35-23/h6-9,13-14,17H,4-5,10-12H2,1-3H3,(H4,31,32,33,34,35)
InChIKeyUISOSBOKONEFNO-UHFFFAOYSA-N
XLogP6.03
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.08
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate (CID 161103383) is tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate?
The InChIKey is UISOSBOKONEFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N6O4S/c1-25(2,3)40-24(37)36-11-4-5-17(36)10-12-41(38,39)18-8-6-15(7-9-18)21-19(26(28,29)30)13-16(14-20(21)27)32-23-33-22(31)34-35-23/h6-9,13-14,17H,4-5,10-12H2,1-3H3,(H4,31,32,33,34,35).
What are the key properties of tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate has a molecular weight of 615.08 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 161103383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).