methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate

C26H42ClFN4O4 — CID 123136058

About methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate

methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate (PubChem CID 123136058) has the molecular formula C26H42ClFN4O4 and a molecular weight of 529.10 g/mol. Its IUPAC name is methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
• PubChem CID: 123136058
• Molecular Formula: C26H42ClFN4O4
• Molecular Weight: 529.10 g/mol
• Exact Mass: 528.29
• IUPAC Name: methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
• SMILES: CNC[C@H](CC(C)(C)C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(Cl)c2F)C1
• InChI: InChI=1S/C26H42ClFN4O4/c1-25(2,3)15-19(16-29-4)31-23(33)32-14-7-9-18(17-32)26(35,12-8-13-30-24(34)36-5)20-10-6-11-21(27)22(20)28/h6,10-11,18-19,29,35H,7-9,12-17H2,1-5H3,(H,30,34)(H,31,33)/t18-,19+,26+/m1/s1
• InChIKey: ROJQTKKVNHHYER-MVYHEMRASA-N
• XLogP: 4.25
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.10
LogP ≤ 5	4.25
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-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?

The IUPAC name of methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate (CID 123136058) is methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate.

What is the SMILES notation for methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?

The canonical SMILES for methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate is CNC[C@H](CC(C)(C)C)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-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?

The InChIKey is ROJQTKKVNHHYER-MVYHEMRASA-N. The full InChI is InChI=1S/C26H42ClFN4O4/c1-25(2,3)15-19(16-29-4)31-23(33)32-14-7-9-18(17-32)26(35,12-8-13-30-24(34)36-5)20-10-6-11-21(27)22(20)28/h6,10-11,18-19,29,35H,7-9,12-17H2,1-5H3,(H,30,34)(H,31,33)/t18-,19+,26+/m1/s1.

What are the key properties of methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?

methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate has a molecular weight of 529.10 g/mol, XLogP of 4.25, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 123136058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).