2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole

C20H25FN4O — CID 95862792

IUPAC2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole
SMILESCC1(C)C[C@@H](c2nccn2CCCc2nc3ccc(F)cc3[nH]2)CCO1
InChIInChI=1S/C20H25FN4O/c1-20(2)13-14(7-11-26-20)19-22-8-10-25(19)9-3-4-18-23-16-6-5-15(21)12-17(16)24-18/h5-6,8,10,12,14H,3-4,7,9,11,13H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyJCLPOOAFKBQJJF-AWEZNQCLSA-N
MW356.45 g/mol
LogP4.20
Rot. Bonds5

About 2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole

2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole (PubChem CID 95862792) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole
PubChem CID95862792
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole
SMILESCC1(C)C[C@@H](c2nccn2CCCc2nc3ccc(F)cc3[nH]2)CCO1
InChIInChI=1S/C20H25FN4O/c1-20(2)13-14(7-11-26-20)19-22-8-10-25(19)9-3-4-18-23-16-6-5-15(21)12-17(16)24-18/h5-6,8,10,12,14H,3-4,7,9,11,13H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyJCLPOOAFKBQJJF-AWEZNQCLSA-N
XLogP4.20
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole with MolForge

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Related Compounds

5-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-2H-tetrazole
CID 95724185
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154885829
6-fluoro-2-undecyl-1H-benzimidazole
CID 65428080
6-fluoro-2-(3-thiophen-2-ylpropyl)-1H-benzimidazole
CID 60978921
(3R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]oxolane-3-carboxamide
CID 125179191
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cycloheptanamine
CID 82336950
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclooctanamine
CID 82336934
2-(6-fluoro-1H-benzimidazol-2-yl)ethanamine
CID 16767401
N-(3,3-dimethylcyclohexyl)-6-fluoro-1H-benzimidazol-2-amine
CID 103295052
6-chloro-2-[3-[2-(furan-3-yl)imidazol-1-yl]propyl]-1H-benzimidazole
CID 70726724
6-fluoro-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole
CID 71367754
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]aniline
CID 54924340

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole?
The IUPAC name of 2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole (CID 95862792) is 2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole?
The canonical SMILES for 2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole is CC1(C)C[C@@H](c2nccn2CCCc2nc3ccc(F)cc3[nH]2)CCO1.
What is the InChIKey of 2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole?
The InChIKey is JCLPOOAFKBQJJF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-20(2)13-14(7-11-26-20)19-22-8-10-25(19)9-3-4-18-23-16-6-5-15(21)12-17(16)24-18/h5-6,8,10,12,14H,3-4,7,9,11,13H2,1-2H3,(H,23,24)/t14-/m0/s1.
What are the key properties of 2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole?
2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole has a molecular weight of 356.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 95862792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).