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

C24H25F5N4O3S — CID 175457186

IUPAC6-fluoro-N-(4-methylthian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cc(OC(F)(F)C(F)F)ccn2)c2cc(F)c(C(=O)NC3(C)CCSCC3)cc21
InChIInChI=1S/C24H25F5N4O3S/c1-13(2)32-17-11-15(20(34)31-23(3)5-8-37-9-6-23)16(25)12-18(17)33(22(32)35)19-10-14(4-7-30-19)36-24(28,29)21(26)27/h4,7,10-13,21H,5-6,8-9H2,1-3H3,(H,31,34)
InChIKeyCNEGOXKRZGCPGH-UHFFFAOYSA-N
MW544.55 g/mol
LogP5.16
Rot. Bonds7

About 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

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 (PubChem CID 175457186) has the molecular formula C24H25F5N4O3S and a molecular weight of 544.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-fluoro-N-(4-methylthian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide
PubChem CID175457186
Molecular FormulaC24H25F5N4O3S
Molecular Weight544.55 g/mol
Exact Mass544.16
IUPAC Name6-fluoro-N-(4-methylthian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cc(OC(F)(F)C(F)F)ccn2)c2cc(F)c(C(=O)NC3(C)CCSCC3)cc21
InChIInChI=1S/C24H25F5N4O3S/c1-13(2)32-17-11-15(20(34)31-23(3)5-8-37-9-6-23)16(25)12-18(17)33(22(32)35)19-10-14(4-7-30-19)36-24(28,29)21(26)27/h4,7,10-13,21H,5-6,8-9H2,1-3H3,(H,31,34)
InChIKeyCNEGOXKRZGCPGH-UHFFFAOYSA-N
XLogP5.16
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1c(=O)n(-c2cc(OC(F)(F)C(F)F)ccn2)c2cc(F)c(C(=O)NC3(C)CCSCC3)cc21.
What is the InChIKey of 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?
The InChIKey is CNEGOXKRZGCPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N4O3S/c1-13(2)32-17-11-15(20(34)31-23(3)5-8-37-9-6-23)16(25)12-18(17)33(22(32)35)19-10-14(4-7-30-19)36-24(28,29)21(26)27/h4,7,10-13,21H,5-6,8-9H2,1-3H3,(H,31,34).
What are the key properties of 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?
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 has a molecular weight of 544.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175457186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).