(3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid

C27H44FN5O4S — CID 170638258

About (3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid

(3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid (PubChem CID 170638258) has the molecular formula C27H44FN5O4S and a molecular weight of 553.75 g/mol. Its IUPAC name is (3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid
• PubChem CID: 170638258
• Molecular Formula: C27H44FN5O4S
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.31
• IUPAC Name: (3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid
• SMILES: CC.CN(C)S(=O)N[C@H]1CCNC[C@H]1COC1CCC(c2cccc(F)c2)CC1.Cn1nccc1C(=O)O
• InChI: InChI=1S/C20H32FN3O2S.C5H6N2O2.C2H6/c1-24(2)27(25)23-20-10-11-22-13-17(20)14-26-19-8-6-15(7-9-19)16-4-3-5-18(21)12-16;1-7-4(5(8)9)2-3-6-7;1-2/h3-5,12,15,17,19-20,22-23H,6-11,13-14H2,1-2H3;2-3H,1H3,(H,8,9);1-2H3/t15?,17-,19?,20-,27?;;/m0../s1
• InChIKey: AALNEKNRIIMBMF-DXGBDFTHSA-N
• XLogP: 3.72
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid?

The IUPAC name of (3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid (CID 170638258) is (3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid?

The canonical SMILES for (3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid is CC.CN(C)S(=O)N[C@H]1CCNC[C@H]1COC1CCC(c2cccc(F)c2)CC1.Cn1nccc1C(=O)O.

What is the InChIKey of (3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid?

The InChIKey is AALNEKNRIIMBMF-DXGBDFTHSA-N. The full InChI is InChI=1S/C20H32FN3O2S.C5H6N2O2.C2H6/c1-24(2)27(25)23-20-10-11-22-13-17(20)14-26-19-8-6-15(7-9-19)16-4-3-5-18(21)12-16;1-7-4(5(8)9)2-3-6-7;1-2/h3-5,12,15,17,19-20,22-23H,6-11,13-14H2,1-2H3;2-3H,1H3,(H,8,9);1-2H3/t15?,17-,19?,20-,27?;;/m0../s1.

What are the key properties of (3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid?

(3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid has a molecular weight of 553.75 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 170638258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).