(2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide

C₂₄H₂₈ClF₃N₂O₃ — CID 157213515

About (2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide

(2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide (PubChem CID 157213515) has the molecular formula C₂₄H₂₈ClF₃N₂O₃ and a molecular weight of 484.95 g/mol. Its IUPAC name is (2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide
• PubChem CID: 157213515
• Molecular Formula: C₂₄H₂₈ClF₃N₂O₃
• Molecular Weight: 484.95 g/mol
• Exact Mass: 484.17
• IUPAC Name: (2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide
• SMILES: CC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@H](N)Cc1cccc(Cl)c1)c1ccccc1)[C@H](O)C(F)(F)F
• InChI: InChI=1S/C24H28ClF3N2O3/c1-14(2)18(22(32)24(26,27)28)13-20(31)21(16-8-4-3-5-9-16)30-23(33)19(29)12-15-7-6-10-17(25)11-15/h3-11,14,18-19,21-22,32H,12-13,29H2,1-2H3,(H,30,33)/t18-,19+,21-,22-/m0/s1
• InChIKey: ASDPYYICEORZHI-MXNKGDRCSA-N
• XLogP: 4.22
• TPSA: 92.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.95
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide?

The IUPAC name of (2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide (CID 157213515) is (2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide.

What is the SMILES notation for (2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide?

The canonical SMILES for (2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide is CC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@H](N)Cc1cccc(Cl)c1)c1ccccc1)[C@H](O)C(F)(F)F.

What is the InChIKey of (2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide?

The InChIKey is ASDPYYICEORZHI-MXNKGDRCSA-N. The full InChI is InChI=1S/C24H28ClF3N2O3/c1-14(2)18(22(32)24(26,27)28)13-20(31)21(16-8-4-3-5-9-16)30-23(33)19(29)12-15-7-6-10-17(25)11-15/h3-11,14,18-19,21-22,32H,12-13,29H2,1-2H3,(H,30,33)/t18-,19+,21-,22-/m0/s1.

What are the key properties of (2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide?

(2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide has a molecular weight of 484.95 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-2-oxo-1-phenyl-4-propan-2-ylhexyl]propanamide is sourced from PubChem (CID 157213515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157213515 — identifiers, structure, computed properties (public domain)

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