[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid

C27H42ClFN4O5 — CID 68709892

About [(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid

[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (PubChem CID 68709892) has the molecular formula C27H42ClFN4O5 and a molecular weight of 557.11 g/mol. Its IUPAC name is [(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.

Molecular Properties

• Compound Name: [(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
• PubChem CID: 68709892
• Molecular Formula: C27H42ClFN4O5
• Molecular Weight: 557.11 g/mol
• Exact Mass: 556.28
• IUPAC Name: [(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
• SMILES: CNC[C@@H](NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)O)c2cccc(Cl)c2F)C1)[C@@H](O)C1CCCCC1
• InChI: InChI=1S/C27H42ClFN4O5/c1-30-16-22(24(34)18-8-3-2-4-9-18)32-25(35)33-15-6-10-19(17-33)27(38,13-7-14-31-26(36)37)20-11-5-12-21(28)23(20)29/h5,11-12,18-19,22,24,30-31,34,38H,2-4,6-10,13-17H2,1H3,(H,32,35)(H,36,37)/t19-,22-,24+,27+/m1/s1
• InChIKey: GZNHLSJASQOBRH-BEETVVMDSA-N
• XLogP: 3.67
• TPSA: 134.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.11
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	6
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 [(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

The IUPAC name of [(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (CID 68709892) is [(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.

What is the SMILES notation for [(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

The canonical SMILES for [(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is CNC[C@@H](NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)O)c2cccc(Cl)c2F)C1)[C@@H](O)C1CCCCC1.

What is the InChIKey of [(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

The InChIKey is GZNHLSJASQOBRH-BEETVVMDSA-N. The full InChI is InChI=1S/C27H42ClFN4O5/c1-30-16-22(24(34)18-8-3-2-4-9-18)32-25(35)33-15-6-10-19(17-33)27(38,13-7-14-31-26(36)37)20-11-5-12-21(28)23(20)29/h5,11-12,18-19,22,24,30-31,34,38H,2-4,6-10,13-17H2,1H3,(H,32,35)(H,36,37)/t19-,22-,24+,27+/m1/s1.

What are the key properties of [(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid has a molecular weight of 557.11 g/mol, XLogP of 3.67, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 68709892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).