methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C26H41FN4O5 — CID 67365160

About methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 67365160) has the molecular formula C26H41FN4O5 and a molecular weight of 508.64 g/mol. Its IUPAC name is methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 67365160
• Molecular Formula: C26H41FN4O5
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.31
• IUPAC Name: methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: CNC[C@H](C[C@@H]1CCCOC1)NC(=O)N1CCC[C@@H](C(OCCNC(=O)OC)c2cccc(F)c2)C1
• InChI: InChI=1S/C26H41FN4O5/c1-28-16-23(14-19-6-5-12-35-18-19)30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21+,23-,24?/m0/s1
• InChIKey: JFWJJROEVHSZLR-FZELNLJESA-N
• XLogP: 3.07
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 67365160) is methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CNC[C@H](C[C@@H]1CCCOC1)NC(=O)N1CCC[C@@H](C(OCCNC(=O)OC)c2cccc(F)c2)C1.

What is the InChIKey of methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The InChIKey is JFWJJROEVHSZLR-FZELNLJESA-N. The full InChI is InChI=1S/C26H41FN4O5/c1-28-16-23(14-19-6-5-12-35-18-19)30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21+,23-,24?/m0/s1.

What are the key properties of methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 508.64 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 67365160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).