(1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide

C23H25F2N3O2 — CID 118938307

IUPAC(1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC(C)(O)Cc1ccc2nc(NC(=O)[C@H]3CC3(C)C)n(-c3ccc(F)cc3)c2c1F
InChIInChI=1S/C23H25F2N3O2/c1-22(2)12-16(22)20(29)27-21-26-17-10-5-13(11-23(3,4)30)18(25)19(17)28(21)15-8-6-14(24)7-9-15/h5-10,16,30H,11-12H2,1-4H3,(H,26,27,29)/t16-/m1/s1
InChIKeyVUGUPPIYMGXIAY-MRXNPFEDSA-N
MW413.47 g/mol
LogP4.60
Rot. Bonds5

About (1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide

(1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 118938307) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is (1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID118938307
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name(1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC(C)(O)Cc1ccc2nc(NC(=O)[C@H]3CC3(C)C)n(-c3ccc(F)cc3)c2c1F
InChIInChI=1S/C23H25F2N3O2/c1-22(2)12-16(22)20(29)27-21-26-17-10-5-13(11-23(3,4)30)18(25)19(17)28(21)15-8-6-14(24)7-9-15/h5-10,16,30H,11-12H2,1-4H3,(H,26,27,29)/t16-/m1/s1
InChIKeyVUGUPPIYMGXIAY-MRXNPFEDSA-N
XLogP4.60
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide (CID 118938307) is (1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide is CC(C)(O)Cc1ccc2nc(NC(=O)[C@H]3CC3(C)C)n(-c3ccc(F)cc3)c2c1F.
What is the InChIKey of (1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is VUGUPPIYMGXIAY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-22(2)12-16(22)20(29)27-21-26-17-10-5-13(11-23(3,4)30)18(25)19(17)28(21)15-8-6-14(24)7-9-15/h5-10,16,30H,11-12H2,1-4H3,(H,26,27,29)/t16-/m1/s1.
What are the key properties of (1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
(1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[7-fluoro-1-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 118938307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).