N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide

C33H53ClFN3O3 — CID 58246765

About N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide

N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide (PubChem CID 58246765) has the molecular formula C33H53ClFN3O3 and a molecular weight of 594.26 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide
• PubChem CID: 58246765
• Molecular Formula: C33H53ClFN3O3
• Molecular Weight: 594.26 g/mol
• Exact Mass: 593.38
• IUPAC Name: N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@](CCCCOC)(NC(=O)C(C)C)c2cccc(Cl)c2F)C1)CC1CCCCC1
• InChI: InChI=1S/C33H53ClFN3O3/c1-24(2)32(40)37-33(17-8-9-19-41-4,28-15-10-16-29(34)31(28)35)27-14-11-18-38(23-27)30(39)21-26(22-36-3)20-25-12-6-5-7-13-25/h10,15-16,24-27,36H,5-9,11-14,17-23H2,1-4H3,(H,37,40)/t26-,27-,33+/m1/s1
• InChIKey: ZFCSVDDJMYGABA-SJQIOTTESA-N
• XLogP: 6.70
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.26
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide?

The IUPAC name of N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide (CID 58246765) is N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide.

What is the SMILES notation for N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide?

The canonical SMILES for N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@](CCCCOC)(NC(=O)C(C)C)c2cccc(Cl)c2F)C1)CC1CCCCC1.

What is the InChIKey of N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide?

The InChIKey is ZFCSVDDJMYGABA-SJQIOTTESA-N. The full InChI is InChI=1S/C33H53ClFN3O3/c1-24(2)32(40)37-33(17-8-9-19-41-4,28-15-10-16-29(34)31(28)35)27-14-11-18-38(23-27)30(39)21-26(22-36-3)20-25-12-6-5-7-13-25/h10,15-16,24-27,36H,5-9,11-14,17-23H2,1-4H3,(H,37,40)/t26-,27-,33+/m1/s1.

What are the key properties of N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide?

N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide has a molecular weight of 594.26 g/mol, XLogP of 6.70, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]-2-methylpropanamide is sourced from PubChem (CID 58246765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).