6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide

C26H28F5N3O6S — CID 163200551

IUPAC6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide
SMILESC[C@H](n1c(=O)n(-c2cc(OC(F)(F)F)ccc2F)c2cc(F)c(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O
InChIInChI=1S/C26H28F5N3O6S/c1-14(24(2,3)37)33-20-12-16(22(35)32-25(4)7-9-41(38,39)10-8-25)18(28)13-21(20)34(23(33)36)19-11-15(5-6-17(19)27)40-26(29,30)31/h5-6,11-14,37H,7-10H2,1-4H3,(H,32,35)/t14-/m0/s1
InChIKeyQJXAWPFILFEOKM-AWEZNQCLSA-N
MW605.58 g/mol
LogP4.00
Rot. Bonds6

About 6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide

6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide (PubChem CID 163200551) has the molecular formula C26H28F5N3O6S and a molecular weight of 605.58 g/mol. Its IUPAC name is 6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide
PubChem CID163200551
Molecular FormulaC26H28F5N3O6S
Molecular Weight605.58 g/mol
Exact Mass605.16
IUPAC Name6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide
SMILESC[C@H](n1c(=O)n(-c2cc(OC(F)(F)F)ccc2F)c2cc(F)c(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O
InChIInChI=1S/C26H28F5N3O6S/c1-14(24(2,3)37)33-20-12-16(22(35)32-25(4)7-9-41(38,39)10-8-25)18(28)13-21(20)34(23(33)36)19-11-15(5-6-17(19)27)40-26(29,30)31/h5-6,11-14,37H,7-10H2,1-4H3,(H,32,35)/t14-/m0/s1
InChIKeyQJXAWPFILFEOKM-AWEZNQCLSA-N
XLogP4.00
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide with MolForge

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Related Compounds

1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide
CID 174231255
1-[3-(2,2-difluoroethoxy)phenyl]-3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200548
6-fluoro-N-(4-methylthian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide
CID 175457186
1-[5-(difluoromethoxy)-2-fluorophenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxylic acid
CID 164735103
1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
CID 164735104
5-fluoro-6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazol-2-one
CID 164963383
1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 163242121
3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one
CID 165092417
3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 163200596
1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457154
1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 163200527
1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one
CID 165069744

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide?
The IUPAC name of 6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide (CID 163200551) is 6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide.
What is the SMILES notation for 6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide?
The canonical SMILES for 6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide is C[C@H](n1c(=O)n(-c2cc(OC(F)(F)F)ccc2F)c2cc(F)c(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O.
What is the InChIKey of 6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide?
The InChIKey is QJXAWPFILFEOKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H28F5N3O6S/c1-14(24(2,3)37)33-20-12-16(22(35)32-25(4)7-9-41(38,39)10-8-25)18(28)13-21(20)34(23(33)36)19-11-15(5-6-17(19)27)40-26(29,30)31/h5-6,11-14,37H,7-10H2,1-4H3,(H,32,35)/t14-/m0/s1.
What are the key properties of 6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide?
6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide has a molecular weight of 605.58 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide is sourced from PubChem (CID 163200551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).