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

C28H26Cl2F3N3O4 — CID 122521942

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

(2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide (PubChem CID 122521942) has the molecular formula C28H26Cl2F3N3O4 and a molecular weight of 596.43 g/mol. Its IUPAC name is (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide
• PubChem CID: 122521942
• Molecular Formula: C28H26Cl2F3N3O4
• Molecular Weight: 596.43 g/mol
• Exact Mass: 595.13
• IUPAC Name: (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccnc1)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(18-8-4-3-5-9-18)36-26(38)22(11-17-7-6-10-34-15-17)40-21-13-19(29)12-20(30)14-21/h3-10,12-16,22-24H,11H2,1-2H3,(H,35,39)(H,36,38)/t22-,23-,24-/m0/s1
• InChIKey: GPGQQJZIMHAEHR-HJOGWXRNSA-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-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide?

The IUPAC name of (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide (CID 122521942) is (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide.

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

The canonical SMILES for (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccnc1)Oc1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)F.

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

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

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

(2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-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-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 122521942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).