methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate

C27H36F3N5O5S — CID 118030578

IUPACmethyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCCS(C)(C)C)n3)nc2)cn1
InChIInChI=1S/C27H36F3N5O5S/c1-18-12-22(39-15-26(2,3)24(36)37-4)32-14-20(18)19-8-9-21(31-13-19)23-33-25(40-16-27(28,29)30)35(34-23)17-38-10-11-41(5,6)7/h8-9,12-14H,10-11,15-17H2,1-7H3
InChIKeyDSOLATIGQNTKLY-UHFFFAOYSA-N
MW599.68 g/mol
LogP4.90
Rot. Bonds13

About methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate

methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (PubChem CID 118030578) has the molecular formula C27H36F3N5O5S and a molecular weight of 599.68 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
PubChem CID118030578
Molecular FormulaC27H36F3N5O5S
Molecular Weight599.68 g/mol
Exact Mass599.24
IUPAC Namemethyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCCS(C)(C)C)n3)nc2)cn1
InChIInChI=1S/C27H36F3N5O5S/c1-18-12-22(39-15-26(2,3)24(36)37-4)32-14-20(18)19-8-9-21(31-13-19)23-33-25(40-16-27(28,29)30)35(34-23)17-38-10-11-41(5,6)7/h8-9,12-14H,10-11,15-17H2,1-7H3
InChIKeyDSOLATIGQNTKLY-UHFFFAOYSA-N
XLogP4.90
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (CID 118030578) is methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCCS(C)(C)C)n3)nc2)cn1.
What is the InChIKey of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is DSOLATIGQNTKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O5S/c1-18-12-22(39-15-26(2,3)24(36)37-4)32-14-20(18)19-8-9-21(31-13-19)23-33-25(40-16-27(28,29)30)35(34-23)17-38-10-11-41(5,6)7/h8-9,12-14H,10-11,15-17H2,1-7H3.
What are the key properties of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?
methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 599.68 g/mol, XLogP of 4.90, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 118030578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).