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

C21H28FN3O2 — CID 118938404

IUPAC(1S)-N-[1-cyclobutyl-7-fluoro-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(C3CCC3)c2c1F
InChIInChI=1S/C21H28FN3O2/c1-20(2)11-14(20)18(26)24-19-23-15-9-8-12(10-21(3,4)27)16(22)17(15)25(19)13-6-5-7-13/h8-9,13-14,27H,5-7,10-11H2,1-4H3,(H,23,24,26)/t14-/m1/s1
InChIKeyFPMNXPFBTZELEO-CQSZACIVSA-N
MW373.47 g/mol
LogP4.20
Rot. Bonds5

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

(1S)-N-[1-cyclobutyl-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 118938404) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is (1S)-N-[1-cyclobutyl-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[1-cyclobutyl-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID118938404
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name(1S)-N-[1-cyclobutyl-7-fluoro-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(C3CCC3)c2c1F
InChIInChI=1S/C21H28FN3O2/c1-20(2)11-14(20)18(26)24-19-23-15-9-8-12(10-21(3,4)27)16(22)17(15)25(19)13-6-5-7-13/h8-9,13-14,27H,5-7,10-11H2,1-4H3,(H,23,24,26)/t14-/m1/s1
InChIKeyFPMNXPFBTZELEO-CQSZACIVSA-N
XLogP4.20
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[1-cyclobutyl-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[1-cyclobutyl-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide (CID 118938404) is (1S)-N-[1-cyclobutyl-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[1-cyclobutyl-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[1-cyclobutyl-7-fluoro-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(C3CCC3)c2c1F.
What is the InChIKey of (1S)-N-[1-cyclobutyl-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is FPMNXPFBTZELEO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-20(2)11-14(20)18(26)24-19-23-15-9-8-12(10-21(3,4)27)16(22)17(15)25(19)13-6-5-7-13/h8-9,13-14,27H,5-7,10-11H2,1-4H3,(H,23,24,26)/t14-/m1/s1.
What are the key properties of (1S)-N-[1-cyclobutyl-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
(1S)-N-[1-cyclobutyl-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 373.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[1-cyclobutyl-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 118938404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).