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

C26H40F2N4O5 — CID 59201554

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

methyl N-[2-[(R)-(2,3-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 59201554) has the molecular formula C26H40F2N4O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is methyl N-[2-[(R)-(2,3-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-[(R)-(2,3-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 59201554
• Molecular Formula: C26H40F2N4O5
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.30
• IUPAC Name: methyl N-[2-[(R)-(2,3-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@@H](OCCNC(=O)OC)c2cccc(F)c2F)C1
• InChI: InChI=1S/C26H40F2N4O5/c1-29-16-20(15-18-8-12-36-13-9-18)31-25(33)32-11-4-5-19(17-32)24(37-14-10-30-26(34)35-2)21-6-3-7-22(27)23(21)28/h3,6-7,18-20,24,29H,4-5,8-17H2,1-2H3,(H,30,34)(H,31,33)/t19-,20+,24-/m1/s1
• InChIKey: SNLHSPQNJZMLOQ-JXALWOEJSA-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-[(R)-(2,3-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-[(R)-(2,3-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 59201554) is methyl N-[2-[(R)-(2,3-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-[(R)-(2,3-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-[(R)-(2,3-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@@H](OCCNC(=O)OC)c2cccc(F)c2F)C1.

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

The InChIKey is SNLHSPQNJZMLOQ-JXALWOEJSA-N. The full InChI is InChI=1S/C26H40F2N4O5/c1-29-16-20(15-18-8-12-36-13-9-18)31-25(33)32-11-4-5-19(17-32)24(37-14-10-30-26(34)35-2)21-6-3-7-22(27)23(21)28/h3,6-7,18-20,24,29H,4-5,8-17H2,1-2H3,(H,30,34)(H,31,33)/t19-,20+,24-/m1/s1.

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

methyl N-[2-[(R)-(2,3-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-[(R)-(2,3-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 59201554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).