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

C25H26F5N3O5S — CID 164963383

IUPAC5-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
SMILESCC(C)n1c(=O)n(-c2cc(OC(F)(F)C(F)F)ccn2)c2cc(F)c(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C25H26F5N3O5S/c1-14(2)32-18-11-16(20(34)13-24(3)5-8-39(36,37)9-6-24)17(26)12-19(18)33(23(32)35)21-10-15(4-7-31-21)38-25(29,30)22(27)28/h4,7,10-12,14,22H,5-6,8-9,13H2,1-3H3
InChIKeyCDGGPOZGDTXHOR-UHFFFAOYSA-N
MW575.56 g/mol
LogP4.93
Rot. Bonds8

About 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

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 (PubChem CID 164963383) has the molecular formula C25H26F5N3O5S and a molecular weight of 575.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID164963383
Molecular FormulaC25H26F5N3O5S
Molecular Weight575.56 g/mol
Exact Mass575.15
IUPAC Name5-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
SMILESCC(C)n1c(=O)n(-c2cc(OC(F)(F)C(F)F)ccn2)c2cc(F)c(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C25H26F5N3O5S/c1-14(2)32-18-11-16(20(34)13-24(3)5-8-39(36,37)9-6-24)17(26)12-19(18)33(23(32)35)21-10-15(4-7-31-21)38-25(29,30)22(27)28/h4,7,10-12,14,22H,5-6,8-9,13H2,1-3H3
InChIKeyCDGGPOZGDTXHOR-UHFFFAOYSA-N
XLogP4.93
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1c(=O)n(-c2cc(OC(F)(F)C(F)F)ccn2)c2cc(F)c(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 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?
The InChIKey is CDGGPOZGDTXHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N3O5S/c1-14(2)32-18-11-16(20(34)13-24(3)5-8-39(36,37)9-6-24)17(26)12-19(18)33(23(32)35)21-10-15(4-7-31-21)38-25(29,30)22(27)28/h4,7,10-12,14,22H,5-6,8-9,13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 575.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164963383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).