1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine

C20H28FN3O2S — CID 45187579

IUPAC1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine
SMILESCC1CCCCN1Cc1cnc(S(=O)(=O)C(C)C)n1Cc1ccccc1F
InChIInChI=1S/C20H28FN3O2S/c1-15(2)27(25,26)20-22-12-18(14-23-11-7-6-8-16(23)3)24(20)13-17-9-4-5-10-19(17)21/h4-5,9-10,12,15-16H,6-8,11,13-14H2,1-3H3
InChIKeyVXKBOJKTASRWSK-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.63
Rot. Bonds6

About 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine

1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine (PubChem CID 45187579) has the molecular formula C20H28FN3O2S and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine.

Molecular Properties

Compound Name1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine
PubChem CID45187579
Molecular FormulaC20H28FN3O2S
Molecular Weight393.53 g/mol
Exact Mass393.19
IUPAC Name1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine
SMILESCC1CCCCN1Cc1cnc(S(=O)(=O)C(C)C)n1Cc1ccccc1F
InChIInChI=1S/C20H28FN3O2S/c1-15(2)27(25,26)20-22-12-18(14-23-11-7-6-8-16(23)3)24(20)13-17-9-4-5-10-19(17)21/h4-5,9-10,12,15-16H,6-8,11,13-14H2,1-3H3
InChIKeyVXKBOJKTASRWSK-UHFFFAOYSA-N
XLogP3.63
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyloxolan-3-amine
CID 25274548
2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
CID 45169313
(3R)-1-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-3-phenylpiperidine
CID 25287322
(2S)-1-[(2,6-difluorophenyl)methyl]-2-methylpiperidine
CID 870764
1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-2-methylpiperidine
CID 45202844
5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 51584502
2-(2-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 127119816
1-(2-fluorophenyl)-4-[(2R)-2-methylpyrrolidin-1-yl]butan-2-amine
CID 143151495
3-[(2-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)pyridine
CID 171690143
ethyl (2S)-1-[(2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 764903
1-(2-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2422526
1-(2-fluorophenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 5149362

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine?
The IUPAC name of 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine (CID 45187579) is 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine.
What is the SMILES notation for 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine?
The canonical SMILES for 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine is CC1CCCCN1Cc1cnc(S(=O)(=O)C(C)C)n1Cc1ccccc1F.
What is the InChIKey of 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine?
The InChIKey is VXKBOJKTASRWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2S/c1-15(2)27(25,26)20-22-12-18(14-23-11-7-6-8-16(23)3)24(20)13-17-9-4-5-10-19(17)21/h4-5,9-10,12,15-16H,6-8,11,13-14H2,1-3H3.
What are the key properties of 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine?
1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine has a molecular weight of 393.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-2-methylpiperidine is sourced from PubChem (CID 45187579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).