2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole

C24H22F3N3O3S — CID 70353030

IUPAC2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESCOc1cnc(CSc2nc3ccc(OCC(F)(F)F)cc3[nH]2)c(C)c1OCc1ccccc1
InChIInChI=1S/C24H22F3N3O3S/c1-15-20(28-11-21(31-2)22(15)32-12-16-6-4-3-5-7-16)13-34-23-29-18-9-8-17(10-19(18)30-23)33-14-24(25,26)27/h3-11H,12-14H2,1-2H3,(H,29,30)
InChIKeyRINNRSQXZRGSSA-UHFFFAOYSA-N
MW489.52 g/mol
LogP6.09
Rot. Bonds9

About 2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole

2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (PubChem CID 70353030) has the molecular formula C24H22F3N3O3S and a molecular weight of 489.52 g/mol. Its IUPAC name is 2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
PubChem CID70353030
Molecular FormulaC24H22F3N3O3S
Molecular Weight489.52 g/mol
Exact Mass489.13
IUPAC Name2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESCOc1cnc(CSc2nc3ccc(OCC(F)(F)F)cc3[nH]2)c(C)c1OCc1ccccc1
InChIInChI=1S/C24H22F3N3O3S/c1-15-20(28-11-21(31-2)22(15)32-12-16-6-4-3-5-7-16)13-34-23-29-18-9-8-17(10-19(18)30-23)33-14-24(25,26)27/h3-11H,12-14H2,1-2H3,(H,29,30)
InChIKeyRINNRSQXZRGSSA-UHFFFAOYSA-N
XLogP6.09
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole with MolForge

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Related Compounds

2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54348236
6-(difluoromethoxy)-2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 70353363
6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 70473916
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 45040155
2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54488497
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 57346352
[4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-methyl-3-pyridinyl]methyl 2-methylbenzoate
CID 46783109
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile
CID 162764976
1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 70296678
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] (Z)-2-methylbut-2-enoate
CID 163541273
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 70473266

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The IUPAC name of 2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (CID 70353030) is 2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is COc1cnc(CSc2nc3ccc(OCC(F)(F)F)cc3[nH]2)c(C)c1OCc1ccccc1.
What is the InChIKey of 2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The InChIKey is RINNRSQXZRGSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3S/c1-15-20(28-11-21(31-2)22(15)32-12-16-6-4-3-5-7-16)13-34-23-29-18-9-8-17(10-19(18)30-23)33-14-24(25,26)27/h3-11H,12-14H2,1-2H3,(H,29,30).
What are the key properties of 2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole has a molecular weight of 489.52 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is sourced from PubChem (CID 70353030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).