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

C26H40F2N4O5 — CID 24812281

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

methyl N-[2-[(R)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 24812281) has the molecular formula C26H40F2N4O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(R)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 24812281
• Molecular Formula: C26H40F2N4O5
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.30
• IUPAC Name: methyl N-[2-[(R)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: CN[C@@H](CNC(=O)N1CCCC([C@@H](OCCNC(=O)OC)c2cc(F)cc(F)c2)C1)CC1CCCOC1
• InChI: InChI=1S/C26H40F2N4O5/c1-29-23(11-18-5-4-9-36-17-18)15-31-25(33)32-8-3-6-19(16-32)24(37-10-7-30-26(34)35-2)20-12-21(27)14-22(28)13-20/h12-14,18-19,23-24,29H,3-11,15-17H2,1-2H3,(H,30,34)(H,31,33)/t18?,19?,23-,24-/m1/s1
• InChIKey: QKHUZGTWJVXXMZ-QYVJSNAOSA-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)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(R)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 24812281) is methyl N-[2-[(R)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[(R)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CN[C@@H](CNC(=O)N1CCCC([C@@H](OCCNC(=O)OC)c2cc(F)cc(F)c2)C1)CC1CCCOC1.

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

The InChIKey is QKHUZGTWJVXXMZ-QYVJSNAOSA-N. The full InChI is InChI=1S/C26H40F2N4O5/c1-29-23(11-18-5-4-9-36-17-18)15-31-25(33)32-8-3-6-19(16-32)24(37-10-7-30-26(34)35-2)20-12-21(27)14-22(28)13-20/h12-14,18-19,23-24,29H,3-11,15-17H2,1-2H3,(H,30,34)(H,31,33)/t18?,19?,23-,24-/m1/s1.

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

methyl N-[2-[(R)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]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)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 24812281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).