7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole

C28H30F3N3O3S — CID 24753707

IUPAC7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(Cc3cccnc3S(C)=O)cc(OC)c21
InChIInChI=1S/C28H30F3N3O3S/c1-17(2)18-8-10-19(11-9-18)26-33-24-23(28(29,30)31)21(15-20-7-6-12-32-27(20)38(5)35)16-22(37-4)25(24)34(26)13-14-36-3/h6-12,16-17H,13-15H2,1-5H3
InChIKeySTKOFLRHQQCLDD-UHFFFAOYSA-N
MW545.63 g/mol
LogP6.22
Rot. Bonds9

About 7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole

7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole (PubChem CID 24753707) has the molecular formula C28H30F3N3O3S and a molecular weight of 545.63 g/mol. Its IUPAC name is 7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole
PubChem CID24753707
Molecular FormulaC28H30F3N3O3S
Molecular Weight545.63 g/mol
Exact Mass545.20
IUPAC Name7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(Cc3cccnc3S(C)=O)cc(OC)c21
InChIInChI=1S/C28H30F3N3O3S/c1-17(2)18-8-10-19(11-9-18)26-33-24-23(28(29,30)31)21(15-20-7-6-12-32-27(20)38(5)35)16-22(37-4)25(24)34(26)13-14-36-3/h6-12,16-17H,13-15H2,1-5H3
InChIKeySTKOFLRHQQCLDD-UHFFFAOYSA-N
XLogP6.22
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole?
The IUPAC name of 7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole (CID 24753707) is 7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole?
The canonical SMILES for 7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole is COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(Cc3cccnc3S(C)=O)cc(OC)c21.
What is the InChIKey of 7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole?
The InChIKey is STKOFLRHQQCLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O3S/c1-17(2)18-8-10-19(11-9-18)26-33-24-23(28(29,30)31)21(15-20-7-6-12-32-27(20)38(5)35)16-22(37-4)25(24)34(26)13-14-36-3/h6-12,16-17H,13-15H2,1-5H3.
What are the key properties of 7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole?
7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole has a molecular weight of 545.63 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 24753707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).