methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C26H40F2N4O5 — CID 68714173

About methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 68714173) has the molecular formula C26H40F2N4O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 68714173
• Molecular Formula: C26H40F2N4O5
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.30
• IUPAC Name: methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: CNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H](C(OCCNC(=O)OC)c2cc(F)cc(F)c2)C1
• InChI: InChI=1S/C26H40F2N4O5/c1-29-16-23(12-18-5-9-36-10-6-18)31-25(33)32-8-3-4-19(17-32)24(37-11-7-30-26(34)35-2)20-13-21(27)15-22(28)14-20/h13-15,18-19,23-24,29H,3-12,16-17H2,1-2H3,(H,30,34)(H,31,33)/t19-,23+,24?/m1/s1
• InChIKey: WEHNJJFDPWOWFI-DHFLCVKNSA-N
• XLogP: 3.20
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.20
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-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 68714173) is methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H](C(OCCNC(=O)OC)c2cc(F)cc(F)c2)C1.

What is the InChIKey of methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The InChIKey is WEHNJJFDPWOWFI-DHFLCVKNSA-N. The full InChI is InChI=1S/C26H40F2N4O5/c1-29-16-23(12-18-5-9-36-10-6-18)31-25(33)32-8-3-4-19(17-32)24(37-11-7-30-26(34)35-2)20-13-21(27)15-22(28)14-20/h13-15,18-19,23-24,29H,3-12,16-17H2,1-2H3,(H,30,34)(H,31,33)/t19-,23+,24?/m1/s1.

What are the key properties of methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 526.63 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 68714173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).