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

C21H20Cl3F3N2O2 — CID 125498032

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

N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 125498032) has the molecular formula C21H20Cl3F3N2O2 and a molecular weight of 495.76 g/mol. Its IUPAC name is N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide
• PubChem CID: 125498032
• Molecular Formula: C21H20Cl3F3N2O2
• Molecular Weight: 495.76 g/mol
• Exact Mass: 494.05
• IUPAC Name: N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide
• SMILES: Cc1cc(NC[C@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1CNC(=O)C1CC1
• InChI: InChI=1S/C21H20Cl3F3N2O2/c1-11-6-15(5-4-13(11)9-28-19(30)12-2-3-12)29-10-20(31,21(25,26)27)14-7-16(22)18(24)17(23)8-14/h4-8,12,29,31H,2-3,9-10H2,1H3,(H,28,30)/t20-/m0/s1
• InChIKey: VLWXPNGKSRDZHS-FQEVSTJZSA-N
• XLogP: 5.84
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.76
LogP ≤ 5	5.84
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-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide?

The IUPAC name of N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide (CID 125498032) is N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide is Cc1cc(NC[C@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1CNC(=O)C1CC1.

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

The InChIKey is VLWXPNGKSRDZHS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20Cl3F3N2O2/c1-11-6-15(5-4-13(11)9-28-19(30)12-2-3-12)29-10-20(31,21(25,26)27)14-7-16(22)18(24)17(23)8-14/h4-8,12,29,31H,2-3,9-10H2,1H3,(H,28,30)/t20-/m0/s1.

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

N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 495.76 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 125498032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).