[1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate

C31H39F2N3O4S — CID 24770213

About [1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate

[1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (PubChem CID 24770213) has the molecular formula C31H39F2N3O4S and a molecular weight of 587.73 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 24770213
• Molecular Formula: C31H39F2N3O4S
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.26
• IUPAC Name: [1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)N2[C@H](c3cccc(F)c3)CCC[C@@H]2C2(OC(=O)N3CCC(N4CCCC4)CC3)CC2)cc1F
• InChI: InChI=1S/C31H39F2N3O4S/c1-22-10-11-26(21-27(22)33)41(38,39)36-28(23-6-4-7-24(32)20-23)8-5-9-29(36)31(14-15-31)40-30(37)35-18-12-25(13-19-35)34-16-2-3-17-34/h4,6-7,10-11,20-21,25,28-29H,2-3,5,8-9,12-19H2,1H3/t28-,29+/m0/s1
• InChIKey: HKQHURQEDDADAD-URLMMPGGSA-N
• XLogP: 5.79
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (CID 24770213) is [1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is Cc1ccc(S(=O)(=O)N2[C@H](c3cccc(F)c3)CCC[C@@H]2C2(OC(=O)N3CCC(N4CCCC4)CC3)CC2)cc1F.

What is the InChIKey of [1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?

The InChIKey is HKQHURQEDDADAD-URLMMPGGSA-N. The full InChI is InChI=1S/C31H39F2N3O4S/c1-22-10-11-26(21-27(22)33)41(38,39)36-28(23-6-4-7-24(32)20-23)8-5-9-29(36)31(14-15-31)40-30(37)35-18-12-25(13-19-35)34-16-2-3-17-34/h4,6-7,10-11,20-21,25,28-29H,2-3,5,8-9,12-19H2,1H3/t28-,29+/m0/s1.

What are the key properties of [1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?

[1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate has a molecular weight of 587.73 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,6S)-1-(3-fluoro-4-methylphenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 24770213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).