2-[(R)-(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

C25H38F2N4O5 — CID 68710673

About 2-[(R)-(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

2-[(R)-(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (PubChem CID 68710673) has the molecular formula C25H38F2N4O5 and a molecular weight of 512.60 g/mol. Its IUPAC name is 2-[(R)-(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(R)-(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• PubChem CID: 68710673
• Molecular Formula: C25H38F2N4O5
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.28
• IUPAC Name: 2-[(R)-(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• SMILES: CNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)O)c2cc(F)cc(F)c2)C1
• InChI: InChI=1S/C25H38F2N4O5/c1-28-15-22(11-17-4-8-35-9-5-17)30-24(32)31-7-2-3-18(16-31)23(36-10-6-29-25(33)34)19-12-20(26)14-21(27)13-19/h12-14,17-18,22-23,28-29H,2-11,15-16H2,1H3,(H,30,32)(H,33,34)/t18-,22+,23-/m1/s1
• InChIKey: NQAABPGWFAYDBL-YFXJRYMSSA-N
• XLogP: 3.12
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The IUPAC name of 2-[(R)-(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (CID 68710673) is 2-[(R)-(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

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

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

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

The InChIKey is NQAABPGWFAYDBL-YFXJRYMSSA-N. The full InChI is InChI=1S/C25H38F2N4O5/c1-28-15-22(11-17-4-8-35-9-5-17)30-24(32)31-7-2-3-18(16-31)23(36-10-6-29-25(33)34)19-12-20(26)14-21(27)13-19/h12-14,17-18,22-23,28-29H,2-11,15-16H2,1H3,(H,30,32)(H,33,34)/t18-,22+,23-/m1/s1.

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

2-[(R)-(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid has a molecular weight of 512.60 g/mol, XLogP of 3.12, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(R)-(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 68710673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).