[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane

C22H22F5N3O3S — CID 176860181

About [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane

[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 176860181) has the molecular formula C22H22F5N3O3S and a molecular weight of 503.49 g/mol. Its IUPAC name is [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane
• PubChem CID: 176860181
• Molecular Formula: C22H22F5N3O3S
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.13
• IUPAC Name: [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane
• SMILES: [H]N=S(C)(=O)c1cccc2[nH]c([C@@H]3O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]3c3ccc(F)c(F)c3OC)nc12
• InChI: InChI=1S/C22H22F5N3O3S/c1-10-15(11-8-9-12(23)16(24)18(11)32-3)19(33-21(10,2)22(25,26)27)20-29-13-6-5-7-14(17(13)30-20)34(4,28)31/h5-10,15,19,28H,1-4H3,(H,29,30)/t10-,15-,19+,21+,34?/m0/s1
• InChIKey: DWGOACAOMHGOOH-PJFYEXCBSA-N
• XLogP: 5.70
• TPSA: 88.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane?

The IUPAC name of [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane (CID 176860181) is [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane.

What is the SMILES notation for [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane?

The canonical SMILES for [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1cccc2[nH]c([C@@H]3O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]3c3ccc(F)c(F)c3OC)nc12.

What is the InChIKey of [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane?

The InChIKey is DWGOACAOMHGOOH-PJFYEXCBSA-N. The full InChI is InChI=1S/C22H22F5N3O3S/c1-10-15(11-8-9-12(23)16(24)18(11)32-3)19(33-21(10,2)22(25,26)27)20-29-13-6-5-7-14(17(13)30-20)34(4,28)31/h5-10,15,19,28H,1-4H3,(H,29,30)/t10-,15-,19+,21+,34?/m0/s1.

What are the key properties of [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane?

[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 503.49 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 176860181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).