2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate

C24H27F3N2O8S — CID 130433586

IUPAC2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate
SMILESCOCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(C)cc1-c1ccc(C(=O)NCC2CC2)nc1C
InChIInChI=1S/C24H27F3N2O8S/c1-14-10-18(17-6-7-20(29-15(17)2)22(30)28-12-16-4-5-16)19(23(31)36-13-35-9-8-34-3)11-21(14)37-38(32,33)24(25,26)27/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,28,30)
InChIKeyBFZKRHIPCBKQRH-UHFFFAOYSA-N
MW560.55 g/mol
LogP3.51
Rot. Bonds12

About 2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate

2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 130433586) has the molecular formula C24H27F3N2O8S and a molecular weight of 560.55 g/mol. Its IUPAC name is 2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Name2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate
PubChem CID130433586
Molecular FormulaC24H27F3N2O8S
Molecular Weight560.55 g/mol
Exact Mass560.14
IUPAC Name2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate
SMILESCOCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(C)cc1-c1ccc(C(=O)NCC2CC2)nc1C
InChIInChI=1S/C24H27F3N2O8S/c1-14-10-18(17-6-7-20(29-15(17)2)22(30)28-12-16-4-5-16)19(23(31)36-13-35-9-8-34-3)11-21(14)37-38(32,33)24(25,26)27/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,28,30)
InChIKeyBFZKRHIPCBKQRH-UHFFFAOYSA-N
XLogP3.51
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of 2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate (CID 130433586) is 2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for 2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for 2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate is COCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(C)cc1-c1ccc(C(=O)NCC2CC2)nc1C.
What is the InChIKey of 2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is BFZKRHIPCBKQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O8S/c1-14-10-18(17-6-7-20(29-15(17)2)22(30)28-12-16-4-5-16)19(23(31)36-13-35-9-8-34-3)11-21(14)37-38(32,33)24(25,26)27/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,28,30).
What are the key properties of 2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate?
2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 560.55 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 130433586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).