2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole

C20H28FN3O — CID 75410748

IUPAC2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(CO[C@H]3CN(C4CCCCC4)C[C@H]3F)[nH]c2cc1C
InChIInChI=1S/C20H28FN3O/c1-13-8-17-18(9-14(13)2)23-20(22-17)12-25-19-11-24(10-16(19)21)15-6-4-3-5-7-15/h8-9,15-16,19H,3-7,10-12H2,1-2H3,(H,22,23)/t16-,19+/m1/s1
InChIKeyLFBLJAYSWQPIIL-APWZRJJASA-N
MW345.46 g/mol
LogP4.05
Rot. Bonds4

About 2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole

2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole (PubChem CID 75410748) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
PubChem CID75410748
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(CO[C@H]3CN(C4CCCCC4)C[C@H]3F)[nH]c2cc1C
InChIInChI=1S/C20H28FN3O/c1-13-8-17-18(9-14(13)2)23-20(22-17)12-25-19-11-24(10-16(19)21)15-6-4-3-5-7-15/h8-9,15-16,19H,3-7,10-12H2,1-2H3,(H,22,23)/t16-,19+/m1/s1
InChIKeyLFBLJAYSWQPIIL-APWZRJJASA-N
XLogP4.05
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole (CID 75410748) is 2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole is Cc1cc2nc(CO[C@H]3CN(C4CCCCC4)C[C@H]3F)[nH]c2cc1C.
What is the InChIKey of 2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The InChIKey is LFBLJAYSWQPIIL-APWZRJJASA-N. The full InChI is InChI=1S/C20H28FN3O/c1-13-8-17-18(9-14(13)2)23-20(22-17)12-25-19-11-24(10-16(19)21)15-6-4-3-5-7-15/h8-9,15-16,19H,3-7,10-12H2,1-2H3,(H,22,23)/t16-,19+/m1/s1.
What are the key properties of 2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole has a molecular weight of 345.46 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 75410748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).