(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C28H42ClF3N4O3 — CID 87303795

About (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 87303795) has the molecular formula C28H42ClF3N4O3 and a molecular weight of 575.12 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 87303795
• Molecular Formula: C28H42ClF3N4O3
• Molecular Weight: 575.12 g/mol
• Exact Mass: 574.29
• IUPAC Name: (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)C(F)(F)F)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C28H42ClF3N4O3/c1-33-18-24(16-20-8-3-2-4-9-20)35-26(38)36-15-6-11-22(19-36)27(39,21-10-5-12-23(29)17-21)13-7-14-34-25(37)28(30,31)32/h5,10,12,17,20,22,24,33,39H,2-4,6-9,11,13-16,18-19H2,1H3,(H,34,37)(H,35,38)/t22-,24?,27-/m1/s1
• InChIKey: GXDGADLIXBIATB-UNKBGUKKSA-N
• XLogP: 4.97
• TPSA: 93.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.12
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
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 (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 87303795) is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)C(F)(F)F)c2cccc(Cl)c2)C1.

What is the InChIKey of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is GXDGADLIXBIATB-UNKBGUKKSA-N. The full InChI is InChI=1S/C28H42ClF3N4O3/c1-33-18-24(16-20-8-3-2-4-9-20)35-26(38)36-15-6-11-22(19-36)27(39,21-10-5-12-23(29)17-21)13-7-14-34-25(37)28(30,31)32/h5,10,12,17,20,22,24,33,39H,2-4,6-9,11,13-16,18-19H2,1H3,(H,34,37)(H,35,38)/t22-,24?,27-/m1/s1.

What are the key properties of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 575.12 g/mol, XLogP of 4.97, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 87303795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).