tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate

C55H50Cl4F6N4O8S2 — CID 159953436

IUPACtert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1.CC(C)(Oc1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1)C(=O)O.COC=O.ClCCl
InChIInChI=1S/C28H26ClF3N2O3S.C24H18ClF3N2O3S.C2H4O2.CH2Cl2/c1-26(2,3)37-25(35)27(4,5)36-18-10-8-9-17(15-18)22-13-14-23(38-22)21-16-24(28(30,31)32)33-34(21)20-12-7-6-11-19(20)29;1-23(2,22(31)32)33-15-7-5-6-14(12-15)19-10-11-20(34-19)18-13-21(24(26,27)28)29-30(18)17-9-4-3-8-16(17)25;1-4-2-3;2-1-3/h6-16H,1-5H3;3-13H,1-2H3,(H,31,32);2H,1H3;1H2
InChIKeyOCKHXKCHIGHABD-UHFFFAOYSA-N
MW1214.96 g/mol
LogP16.83
Rot. Bonds13

About tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate

tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate (PubChem CID 159953436) has the molecular formula C55H50Cl4F6N4O8S2 and a molecular weight of 1214.96 g/mol. Its IUPAC name is tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate.

Molecular Properties

Compound Nametert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate
PubChem CID159953436
Molecular FormulaC55H50Cl4F6N4O8S2
Molecular Weight1214.96 g/mol
Exact Mass1212.17
IUPAC Nametert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1.CC(C)(Oc1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1)C(=O)O.COC=O.ClCCl
InChIInChI=1S/C28H26ClF3N2O3S.C24H18ClF3N2O3S.C2H4O2.CH2Cl2/c1-26(2,3)37-25(35)27(4,5)36-18-10-8-9-17(15-18)22-13-14-23(38-22)21-16-24(28(30,31)32)33-34(21)20-12-7-6-11-19(20)29;1-23(2,22(31)32)33-15-7-5-6-14(12-15)19-10-11-20(34-19)18-13-21(24(26,27)28)29-30(18)17-9-4-3-8-16(17)25;1-4-2-3;2-1-3/h6-16H,1-5H3;3-13H,1-2H3,(H,31,32);2H,1H3;1H2
InChIKeyOCKHXKCHIGHABD-UHFFFAOYSA-N
XLogP16.83
TPSA144.00 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.96
LogP ≤ 516.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate?
The IUPAC name of tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate (CID 159953436) is tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate.
What is the SMILES notation for tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate?
The canonical SMILES for tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate is CC(C)(C)OC(=O)C(C)(C)Oc1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1.CC(C)(Oc1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1)C(=O)O.COC=O.ClCCl.
What is the InChIKey of tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate?
The InChIKey is OCKHXKCHIGHABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N2O3S.C24H18ClF3N2O3S.C2H4O2.CH2Cl2/c1-26(2,3)37-25(35)27(4,5)36-18-10-8-9-17(15-18)22-13-14-23(38-22)21-16-24(28(30,31)32)33-34(21)20-12-7-6-11-19(20)29;1-23(2,22(31)32)33-15-7-5-6-14(12-15)19-10-11-20(34-19)18-13-21(24(26,27)28)29-30(18)17-9-4-3-8-16(17)25;1-4-2-3;2-1-3/h6-16H,1-5H3;3-13H,1-2H3,(H,31,32);2H,1H3;1H2.
What are the key properties of tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate?
tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate has a molecular weight of 1214.96 g/mol, XLogP of 16.83, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoate;2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenoxy]-2-methylpropanoic acid;dichloromethane;methyl formate is sourced from PubChem (CID 159953436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).