(2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide

C28H26Cl2F3N3O4 — CID 146506555

About (2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide

(2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide (PubChem CID 146506555) has the molecular formula C28H26Cl2F3N3O4 and a molecular weight of 596.43 g/mol. Its IUPAC name is (2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide
• PubChem CID: 146506555
• Molecular Formula: C28H26Cl2F3N3O4
• Molecular Weight: 596.43 g/mol
• Exact Mass: 595.13
• IUPAC Name: (2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide
• SMILES: CC(C)[C@H](NC(=O)C(NC(=O)[C@H](Cc1ccccn1)Oc1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C28H26Cl2F3N3O4/c1-16(2)23(25(37)28(31,32)33)35-27(39)24(17-8-4-3-5-9-17)36-26(38)22(15-20-10-6-7-11-34-20)40-21-13-18(29)12-19(30)14-21/h3-14,16,22-24H,15H2,1-2H3,(H,35,39)(H,36,38)/t22-,23-,24?/m0/s1
• InChIKey: GNNHFQZKRQFAEQ-NTZARQNWSA-N
• XLogP: 5.51
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.43
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide?

The IUPAC name of (2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide (CID 146506555) is (2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide.

What is the SMILES notation for (2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide?

The canonical SMILES for (2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide is CC(C)[C@H](NC(=O)C(NC(=O)[C@H](Cc1ccccn1)Oc1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of (2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide?

The InChIKey is GNNHFQZKRQFAEQ-NTZARQNWSA-N. The full InChI is InChI=1S/C28H26Cl2F3N3O4/c1-16(2)23(25(37)28(31,32)33)35-27(39)24(17-8-4-3-5-9-17)36-26(38)22(15-20-10-6-7-11-34-20)40-21-13-18(29)12-19(30)14-21/h3-14,16,22-24H,15H2,1-2H3,(H,35,39)(H,36,38)/t22-,23-,24?/m0/s1.

What are the key properties of (2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide?

(2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide has a molecular weight of 596.43 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 146506555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).