tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate

C28H32Cl2FN3O2S — CID 66739865

IUPACtert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)C1
InChIInChI=1S/C28H32Cl2FN3O2S/c1-27(2,3)36-26(35)33-13-12-18(16-33)17-37-25-32-15-24(34(25)21-9-7-20(31)8-10-21)28(4,5)19-6-11-22(29)23(30)14-19/h6-11,14-15,18H,12-13,16-17H2,1-5H3
InChIKeyHVEPXAYWLAGOGK-UHFFFAOYSA-N
MW564.55 g/mol
LogP7.99
Rot. Bonds6

About tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 66739865) has the molecular formula C28H32Cl2FN3O2S and a molecular weight of 564.55 g/mol. Its IUPAC name is tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID66739865
Molecular FormulaC28H32Cl2FN3O2S
Molecular Weight564.55 g/mol
Exact Mass563.16
IUPAC Nametert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)C1
InChIInChI=1S/C28H32Cl2FN3O2S/c1-27(2,3)36-26(35)33-13-12-18(16-33)17-37-25-32-15-24(34(25)21-9-7-20(31)8-10-21)28(4,5)19-6-11-22(29)23(30)14-19/h6-11,14-15,18H,12-13,16-17H2,1-5H3
InChIKeyHVEPXAYWLAGOGK-UHFFFAOYSA-N
XLogP7.99
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate (CID 66739865) is tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is HVEPXAYWLAGOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2FN3O2S/c1-27(2,3)36-26(35)33-13-12-18(16-33)17-37-25-32-15-24(34(25)21-9-7-20(31)8-10-21)28(4,5)19-6-11-22(29)23(30)14-19/h6-11,14-15,18H,12-13,16-17H2,1-5H3.
What are the key properties of tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 564.55 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66739865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).