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

C28H43F3N4O4 — CID 59201480

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

methyl N-[(4S)-4-(2,3-difluorophenyl)-4-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate (PubChem CID 59201480) has the molecular formula C28H43F3N4O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is methyl N-[(4S)-4-(2,3-difluorophenyl)-4-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S)-4-(2,3-difluorophenyl)-4-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
• PubChem CID: 59201480
• Molecular Formula: C28H43F3N4O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.32
• IUPAC Name: methyl N-[(4S)-4-(2,3-difluorophenyl)-4-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
• SMILES: CNC[C@H](CC1CCC(F)CC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(F)c2F)C1
• InChI: InChI=1S/C28H43F3N4O4/c1-32-17-22(16-19-9-11-21(29)12-10-19)34-26(36)35-15-4-6-20(18-35)28(38,13-5-14-33-27(37)39-2)23-7-3-8-24(30)25(23)31/h3,7-8,19-22,32,38H,4-6,9-18H2,1-2H3,(H,33,37)(H,34,36)/t19?,20-,21?,22+,28+/m1/s1
• InChIKey: IDCIDLBUXHNWHS-YHSZAZSJSA-N
• XLogP: 4.22
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	4.22
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 methyl N-[(4S)-4-(2,3-difluorophenyl)-4-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?

The IUPAC name of methyl N-[(4S)-4-(2,3-difluorophenyl)-4-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate (CID 59201480) is methyl N-[(4S)-4-(2,3-difluorophenyl)-4-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate.

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

The canonical SMILES for methyl N-[(4S)-4-(2,3-difluorophenyl)-4-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate is CNC[C@H](CC1CCC(F)CC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(F)c2F)C1.

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

The InChIKey is IDCIDLBUXHNWHS-YHSZAZSJSA-N. The full InChI is InChI=1S/C28H43F3N4O4/c1-32-17-22(16-19-9-11-21(29)12-10-19)34-26(36)35-15-4-6-20(18-35)28(38,13-5-14-33-27(37)39-2)23-7-3-8-24(30)25(23)31/h3,7-8,19-22,32,38H,4-6,9-18H2,1-2H3,(H,33,37)(H,34,36)/t19?,20-,21?,22+,28+/m1/s1.

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

methyl N-[(4S)-4-(2,3-difluorophenyl)-4-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate has a molecular weight of 556.67 g/mol, XLogP of 4.22, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S)-4-(2,3-difluorophenyl)-4-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 59201480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).