2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate

C28H27F3N4O6S — CID 163788927

IUPAC2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN(C)C(=O)n2c([S@@](=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1
InChIInChI=1S/C28H27F3N4O6S/c1-18-22(32-13-12-24(18)41-17-28(29,30)31)16-42(38)26-33-21-6-4-5-7-23(21)35(26)27(37)34(2)14-15-40-25(36)19-8-10-20(39-3)11-9-19/h4-13H,14-17H2,1-3H3/t42-/m0/s1
InChIKeyMUZGRFGLIACMFK-WBCKFURZSA-N
MW604.61 g/mol
LogP4.75
Rot. Bonds10

About 2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate

2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate (PubChem CID 163788927) has the molecular formula C28H27F3N4O6S and a molecular weight of 604.61 g/mol. Its IUPAC name is 2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate.

Molecular Properties

Compound Name2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate
PubChem CID163788927
Molecular FormulaC28H27F3N4O6S
Molecular Weight604.61 g/mol
Exact Mass604.16
IUPAC Name2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN(C)C(=O)n2c([S@@](=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1
InChIInChI=1S/C28H27F3N4O6S/c1-18-22(32-13-12-24(18)41-17-28(29,30)31)16-42(38)26-33-21-6-4-5-7-23(21)35(26)27(37)34(2)14-15-40-25(36)19-8-10-20(39-3)11-9-19/h4-13H,14-17H2,1-3H3/t42-/m0/s1
InChIKeyMUZGRFGLIACMFK-WBCKFURZSA-N
XLogP4.75
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.61
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate?
The IUPAC name of 2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate (CID 163788927) is 2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate.
What is the SMILES notation for 2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate?
The canonical SMILES for 2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate is COc1ccc(C(=O)OCCN(C)C(=O)n2c([S@@](=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1.
What is the InChIKey of 2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate?
The InChIKey is MUZGRFGLIACMFK-WBCKFURZSA-N. The full InChI is InChI=1S/C28H27F3N4O6S/c1-18-22(32-13-12-24(18)41-17-28(29,30)31)16-42(38)26-33-21-6-4-5-7-23(21)35(26)27(37)34(2)14-15-40-25(36)19-8-10-20(39-3)11-9-19/h4-13H,14-17H2,1-3H3/t42-/m0/s1.
What are the key properties of 2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate?
2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate has a molecular weight of 604.61 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-methoxybenzoate is sourced from PubChem (CID 163788927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).