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

C22H24Cl3F3N2O3 — CID 125497168

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

tert-butyl N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]carbamate (PubChem CID 125497168) has the molecular formula C22H24Cl3F3N2O3 and a molecular weight of 527.80 g/mol. Its IUPAC name is tert-butyl N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]carbamate
• PubChem CID: 125497168
• Molecular Formula: C22H24Cl3F3N2O3
• Molecular Weight: 527.80 g/mol
• Exact Mass: 526.08
• IUPAC Name: tert-butyl N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]carbamate
• SMILES: Cc1cc(NC[C@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H24Cl3F3N2O3/c1-12-7-15(6-5-13(12)10-29-19(31)33-20(2,3)4)30-11-21(32,22(26,27)28)14-8-16(23)18(25)17(24)9-14/h5-9,30,32H,10-11H2,1-4H3,(H,29,31)/t21-/m0/s1
• InChIKey: DUQUGOAQSSAPMC-NRFANRHFSA-N
• XLogP: 6.84
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.80
LogP ≤ 5	6.84
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 tert-butyl N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]carbamate (CID 125497168) is tert-butyl N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]carbamate.

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

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

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

The InChIKey is DUQUGOAQSSAPMC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24Cl3F3N2O3/c1-12-7-15(6-5-13(12)10-29-19(31)33-20(2,3)4)30-11-21(32,22(26,27)28)14-8-16(23)18(25)17(24)9-14/h5-9,30,32H,10-11H2,1-4H3,(H,29,31)/t21-/m0/s1.

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

tert-butyl N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]carbamate has a molecular weight of 527.80 g/mol, XLogP of 6.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 125497168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).