ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate

C28H33ClF3IN4O4S — CID 121354293

IUPACethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(COc2cc(C)c(-c3cnc(-c4nc(C(F)(F)F)cn4COCCS(C)(C)I)c(Cl)c3)cn2)CCC1
InChIInChI=1S/C28H33ClF3IN4O4S/c1-5-40-26(38)27(7-6-8-27)16-41-23-11-18(2)20(14-34-23)19-12-21(29)24(35-13-19)25-36-22(28(30,31)32)15-37(25)17-39-9-10-42(3,4)33/h11-15H,5-10,16-17H2,1-4H3
InChIKeyZDXGRHILTMAVGR-UHFFFAOYSA-N
MW741.01 g/mol
LogP7.49
Rot. Bonds12

About ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate

ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate (PubChem CID 121354293) has the molecular formula C28H33ClF3IN4O4S and a molecular weight of 741.01 g/mol. Its IUPAC name is ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
PubChem CID121354293
Molecular FormulaC28H33ClF3IN4O4S
Molecular Weight741.01 g/mol
Exact Mass740.09
IUPAC Nameethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(COc2cc(C)c(-c3cnc(-c4nc(C(F)(F)F)cn4COCCS(C)(C)I)c(Cl)c3)cn2)CCC1
InChIInChI=1S/C28H33ClF3IN4O4S/c1-5-40-26(38)27(7-6-8-27)16-41-23-11-18(2)20(14-34-23)19-12-21(29)24(35-13-19)25-36-22(28(30,31)32)15-37(25)17-39-9-10-42(3,4)33/h11-15H,5-10,16-17H2,1-4H3
InChIKeyZDXGRHILTMAVGR-UHFFFAOYSA-N
XLogP7.49
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.01
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate (CID 121354293) is ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate is CCOC(=O)C1(COc2cc(C)c(-c3cnc(-c4nc(C(F)(F)F)cn4COCCS(C)(C)I)c(Cl)c3)cn2)CCC1.
What is the InChIKey of ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The InChIKey is ZDXGRHILTMAVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3IN4O4S/c1-5-40-26(38)27(7-6-8-27)16-41-23-11-18(2)20(14-34-23)19-12-21(29)24(35-13-19)25-36-22(28(30,31)32)15-37(25)17-39-9-10-42(3,4)33/h11-15H,5-10,16-17H2,1-4H3.
What are the key properties of ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate has a molecular weight of 741.01 g/mol, XLogP of 7.49, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-[5-chloro-6-[1-[2-[iodo(dimethyl)-λ4-sulfanyl]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 121354293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).