methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate

C28H26F3NO5S — CID 87539638

IUPACmethyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(Oc2ccc(-c3ccccc3)cc2)CCCN1C(=S)c1cc(OC)c(OC)c(C(F)(F)F)c1
InChIInChI=1S/C28H26F3NO5S/c1-34-23-17-20(16-22(24(23)35-2)28(29,30)31)25(38)32-15-7-14-27(32,26(33)36-3)37-21-12-10-19(11-13-21)18-8-5-4-6-9-18/h4-6,8-13,16-17H,7,14-15H2,1-3H3
InChIKeyTZXWGEKXZOGZBG-UHFFFAOYSA-N
MW545.58 g/mol
LogP6.11
Rot. Bonds7

About methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate

methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate (PubChem CID 87539638) has the molecular formula C28H26F3NO5S and a molecular weight of 545.58 g/mol. Its IUPAC name is methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate
PubChem CID87539638
Molecular FormulaC28H26F3NO5S
Molecular Weight545.58 g/mol
Exact Mass545.15
IUPAC Namemethyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(Oc2ccc(-c3ccccc3)cc2)CCCN1C(=S)c1cc(OC)c(OC)c(C(F)(F)F)c1
InChIInChI=1S/C28H26F3NO5S/c1-34-23-17-20(16-22(24(23)35-2)28(29,30)31)25(38)32-15-7-14-27(32,26(33)36-3)37-21-12-10-19(11-13-21)18-8-5-4-6-9-18/h4-6,8-13,16-17H,7,14-15H2,1-3H3
InChIKeyTZXWGEKXZOGZBG-UHFFFAOYSA-N
XLogP6.11
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate (CID 87539638) is methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate is COC(=O)C1(Oc2ccc(-c3ccccc3)cc2)CCCN1C(=S)c1cc(OC)c(OC)c(C(F)(F)F)c1.
What is the InChIKey of methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate?
The InChIKey is TZXWGEKXZOGZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO5S/c1-34-23-17-20(16-22(24(23)35-2)28(29,30)31)25(38)32-15-7-14-27(32,26(33)36-3)37-21-12-10-19(11-13-21)18-8-5-4-6-9-18/h4-6,8-13,16-17H,7,14-15H2,1-3H3.
What are the key properties of methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate?
methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate has a molecular weight of 545.58 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 87539638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).