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

C29H28Cl2F3N3O5 — CID 122521907

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

(2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide (PubChem CID 122521907) has the molecular formula C29H28Cl2F3N3O5 and a molecular weight of 626.46 g/mol. Its IUPAC name is (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-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-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide
• PubChem CID: 122521907
• Molecular Formula: C29H28Cl2F3N3O5
• Molecular Weight: 626.46 g/mol
• Exact Mass: 625.14
• IUPAC Name: (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide
• SMILES: COc1ccc([C@H](NC(=O)[C@H](Cc2ccccn2)Oc2cc(Cl)cc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C29H28Cl2F3N3O5/c1-16(2)24(26(38)29(32,33)34)36-28(40)25(17-7-9-21(41-3)10-8-17)37-27(39)23(15-20-6-4-5-11-35-20)42-22-13-18(30)12-19(31)14-22/h4-14,16,23-25H,15H2,1-3H3,(H,36,40)(H,37,39)/t23-,24-,25-/m0/s1
• InChIKey: BDHURKYAOHIZEC-SDHOMARFSA-N
• XLogP: 5.52
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.46
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-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-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide (CID 122521907) is (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-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-[(1S)-1-(4-methoxyphenyl)-2-oxo-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-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide is COc1ccc([C@H](NC(=O)[C@H](Cc2ccccn2)Oc2cc(Cl)cc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.

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

The InChIKey is BDHURKYAOHIZEC-SDHOMARFSA-N. The full InChI is InChI=1S/C29H28Cl2F3N3O5/c1-16(2)24(26(38)29(32,33)34)36-28(40)25(17-7-9-21(41-3)10-8-17)37-27(39)23(15-20-6-4-5-11-35-20)42-22-13-18(30)12-19(31)14-22/h4-14,16,23-25H,15H2,1-3H3,(H,36,40)(H,37,39)/t23-,24-,25-/m0/s1.

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

(2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide has a molecular weight of 626.46 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 122521907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).