3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide

C21H22Cl3F3N2O3 — CID 125497447

About 3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide

3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide (PubChem CID 125497447) has the molecular formula C21H22Cl3F3N2O3 and a molecular weight of 513.77 g/mol. Its IUPAC name is 3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide
• PubChem CID: 125497447
• Molecular Formula: C21H22Cl3F3N2O3
• Molecular Weight: 513.77 g/mol
• Exact Mass: 512.06
• IUPAC Name: 3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide
• SMILES: COCCC(=O)NCc1ccc(NC[C@@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C
• InChI: InChI=1S/C21H22Cl3F3N2O3/c1-12-7-15(4-3-13(12)10-28-18(30)5-6-32-2)29-11-20(31,21(25,26)27)14-8-16(22)19(24)17(23)9-14/h3-4,7-9,29,31H,5-6,10-11H2,1-2H3,(H,28,30)/t20-/m1/s1
• InChIKey: MUZGGVOIHNOLRP-HXUWFJFHSA-N
• XLogP: 5.47
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.77
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide?

The IUPAC name of 3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide (CID 125497447) is 3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide.

What is the SMILES notation for 3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide?

The canonical SMILES for 3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide is COCCC(=O)NCc1ccc(NC[C@@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C.

What is the InChIKey of 3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide?

The InChIKey is MUZGGVOIHNOLRP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22Cl3F3N2O3/c1-12-7-15(4-3-13(12)10-28-18(30)5-6-32-2)29-11-20(31,21(25,26)27)14-8-16(22)19(24)17(23)9-14/h3-4,7-9,29,31H,5-6,10-11H2,1-2H3,(H,28,30)/t20-/m1/s1.

What are the key properties of 3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide?

3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide has a molecular weight of 513.77 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide is sourced from PubChem (CID 125497447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).