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

C20H17Cl3F6N2O2 — CID 86718270

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

N-[[4-[[3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 86718270) has the molecular formula C20H17Cl3F6N2O2 and a molecular weight of 537.72 g/mol. Its IUPAC name is N-[[4-[[3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: N-[[4-[[3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 86718270
• Molecular Formula: C20H17Cl3F6N2O2
• Molecular Weight: 537.72 g/mol
• Exact Mass: 536.03
• IUPAC Name: N-[[4-[[3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: CCC(=O)NCc1ccc(NCC(O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C20H17Cl3F6N2O2/c1-2-16(32)30-8-10-3-4-12(7-13(10)19(24,25)26)31-9-18(33,20(27,28)29)11-5-14(21)17(23)15(22)6-11/h3-7,31,33H,2,8-9H2,1H3,(H,30,32)
• InChIKey: CETOCOXZEIDALX-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.72
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-[[3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]propanamide (CID 86718270) is N-[[4-[[3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]propanamide.

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

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

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

The InChIKey is CETOCOXZEIDALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3F6N2O2/c1-2-16(32)30-8-10-3-4-12(7-13(10)19(24,25)26)31-9-18(33,20(27,28)29)11-5-14(21)17(23)15(22)6-11/h3-7,31,33H,2,8-9H2,1H3,(H,30,32).

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

N-[[4-[[3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 537.72 g/mol, XLogP of 6.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 86718270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).