ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate

C29H27F3N4O6S — CID 141265000

IUPACethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate
SMILESCCOC(=O)Cc1ncc(-c2cc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)c(=O)n(-c3cccc(C(F)(F)F)c3)c2C)[nH]1
InChIInChI=1S/C29H27F3N4O6S/c1-4-42-26(37)14-25-33-16-24(35-25)22-13-23(27(38)34-15-18-8-10-21(11-9-18)43(3,40)41)28(39)36(17(22)2)20-7-5-6-19(12-20)29(30,31)32/h5-13,16H,4,14-15H2,1-3H3,(H,33,35)(H,34,38)
InChIKeyWIOWYBVNKLDQFK-UHFFFAOYSA-N
MW616.62 g/mol
LogP3.99
Rot. Bonds9

About ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate

ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate (PubChem CID 141265000) has the molecular formula C29H27F3N4O6S and a molecular weight of 616.62 g/mol. Its IUPAC name is ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate
PubChem CID141265000
Molecular FormulaC29H27F3N4O6S
Molecular Weight616.62 g/mol
Exact Mass616.16
IUPAC Nameethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate
SMILESCCOC(=O)Cc1ncc(-c2cc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)c(=O)n(-c3cccc(C(F)(F)F)c3)c2C)[nH]1
InChIInChI=1S/C29H27F3N4O6S/c1-4-42-26(37)14-25-33-16-24(35-25)22-13-23(27(38)34-15-18-8-10-21(11-9-18)43(3,40)41)28(39)36(17(22)2)20-7-5-6-19(12-20)29(30,31)32/h5-13,16H,4,14-15H2,1-3H3,(H,33,35)(H,34,38)
InChIKeyWIOWYBVNKLDQFK-UHFFFAOYSA-N
XLogP3.99
TPSA140.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.62
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate (CID 141265000) is ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate is CCOC(=O)Cc1ncc(-c2cc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)c(=O)n(-c3cccc(C(F)(F)F)c3)c2C)[nH]1.
What is the InChIKey of ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate?
The InChIKey is WIOWYBVNKLDQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O6S/c1-4-42-26(37)14-25-33-16-24(35-25)22-13-23(27(38)34-15-18-8-10-21(11-9-18)43(3,40)41)28(39)36(17(22)2)20-7-5-6-19(12-20)29(30,31)32/h5-13,16H,4,14-15H2,1-3H3,(H,33,35)(H,34,38).
What are the key properties of ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate?
ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate has a molecular weight of 616.62 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate is sourced from PubChem (CID 141265000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).