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

C28H44F2N4O4 — CID 59201481

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

methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(2,3-difluorophenyl)-4-hydroxybutyl]carbamate (PubChem CID 59201481) has the molecular formula C28H44F2N4O4 and a molecular weight of 538.68 g/mol. Its IUPAC name is methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(2,3-difluorophenyl)-4-hydroxybutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(2,3-difluorophenyl)-4-hydroxybutyl]carbamate
• PubChem CID: 59201481
• Molecular Formula: C28H44F2N4O4
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.33
• IUPAC Name: methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(2,3-difluorophenyl)-4-hydroxybutyl]carbamate
• SMILES: CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(F)c2F)C1
• InChI: InChI=1S/C28H44F2N4O4/c1-31-18-22(17-20-9-4-3-5-10-20)33-26(35)34-16-7-11-21(19-34)28(37,14-8-15-32-27(36)38-2)23-12-6-13-24(29)25(23)30/h6,12-13,20-22,31,37H,3-5,7-11,14-19H2,1-2H3,(H,32,36)(H,33,35)/t21-,22+,28+/m1/s1
• InChIKey: QDHIYIMNQVUXRX-WENCSYSZSA-N
• XLogP: 4.27
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	4.27
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-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(2,3-difluorophenyl)-4-hydroxybutyl]carbamate?

The IUPAC name of methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(2,3-difluorophenyl)-4-hydroxybutyl]carbamate (CID 59201481) is methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(2,3-difluorophenyl)-4-hydroxybutyl]carbamate.

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

The canonical SMILES for methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(2,3-difluorophenyl)-4-hydroxybutyl]carbamate is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(F)c2F)C1.

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

The InChIKey is QDHIYIMNQVUXRX-WENCSYSZSA-N. The full InChI is InChI=1S/C28H44F2N4O4/c1-31-18-22(17-20-9-4-3-5-10-20)33-26(35)34-16-7-11-21(19-34)28(37,14-8-15-32-27(36)38-2)23-12-6-13-24(29)25(23)30/h6,12-13,20-22,31,37H,3-5,7-11,14-19H2,1-2H3,(H,32,36)(H,33,35)/t21-,22+,28+/m1/s1.

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

methyl N-[(4S)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(2,3-difluorophenyl)-4-hydroxybutyl]carbamate has a molecular weight of 538.68 g/mol, XLogP of 4.27, 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-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-(2,3-difluorophenyl)-4-hydroxybutyl]carbamate is sourced from PubChem (CID 59201481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).