methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate

C27H42ClFN4O5 — CID 70315568

About methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate

methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate (PubChem CID 70315568) has the molecular formula C27H42ClFN4O5 and a molecular weight of 557.11 g/mol. Its IUPAC name is methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate
• PubChem CID: 70315568
• Molecular Formula: C27H42ClFN4O5
• Molecular Weight: 557.11 g/mol
• Exact Mass: 556.28
• IUPAC Name: methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate
• SMILES: CNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(Cl)c2F)C1
• InChI: InChI=1S/C27H42ClFN4O5/c1-30-17-21(16-19-9-14-38-15-10-19)32-25(34)33-13-4-6-20(18-33)27(36,11-5-12-31-26(35)37-2)22-7-3-8-23(28)24(22)29/h3,7-8,19-21,30,36H,4-6,9-18H2,1-2H3,(H,31,35)(H,32,34)/t20-,21+,27+/m1/s1
• InChIKey: QMRBJISXSCMPJB-BUEREQSYSA-N
• XLogP: 3.63
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.11
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
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-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate?

The IUPAC name of methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate (CID 70315568) is methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate.

What is the SMILES notation for methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate?

The canonical SMILES for methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate is CNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(Cl)c2F)C1.

What is the InChIKey of methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate?

The InChIKey is QMRBJISXSCMPJB-BUEREQSYSA-N. The full InChI is InChI=1S/C27H42ClFN4O5/c1-30-17-21(16-19-9-14-38-15-10-19)32-25(34)33-13-4-6-20(18-33)27(36,11-5-12-31-26(35)37-2)22-7-3-8-23(28)24(22)29/h3,7-8,19-21,30,36H,4-6,9-18H2,1-2H3,(H,31,35)(H,32,34)/t20-,21+,27+/m1/s1.

What are the key properties of methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate?

methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 557.11 g/mol, XLogP of 3.63, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-hydroxy-4-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 70315568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).