1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea

C19H19Cl3F3N3O2 — CID 125497160

IUPAC1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccc(NC[C@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C19H19Cl3F3N3O2/c1-2-26-17(29)27-9-11-3-5-13(6-4-11)28-10-18(30,19(23,24)25)12-7-14(20)16(22)15(21)8-12/h3-8,28,30H,2,9-10H2,1H3,(H2,26,27,29)/t18-/m0/s1
InChIKeyDJFHYFDNIGMMHK-SFHVURJKSA-N
MW484.73 g/mol
LogP5.33
Rot. Bonds7

About 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea

1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea (PubChem CID 125497160) has the molecular formula C19H19Cl3F3N3O2 and a molecular weight of 484.73 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea
PubChem CID125497160
Molecular FormulaC19H19Cl3F3N3O2
Molecular Weight484.73 g/mol
Exact Mass483.05
IUPAC Name1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccc(NC[C@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C19H19Cl3F3N3O2/c1-2-26-17(29)27-9-11-3-5-13(6-4-11)28-10-18(30,19(23,24)25)12-7-14(20)16(22)15(21)8-12/h3-8,28,30H,2,9-10H2,1H3,(H2,26,27,29)/t18-/m0/s1
InChIKeyDJFHYFDNIGMMHK-SFHVURJKSA-N
XLogP5.33
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea (CID 125497160) is 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea is CCNC(=O)NCc1ccc(NC[C@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea?
The InChIKey is DJFHYFDNIGMMHK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19Cl3F3N3O2/c1-2-26-17(29)27-9-11-3-5-13(6-4-11)28-10-18(30,19(23,24)25)12-7-14(20)16(22)15(21)8-12/h3-8,28,30H,2,9-10H2,1H3,(H2,26,27,29)/t18-/m0/s1.
What are the key properties of 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea?
1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea has a molecular weight of 484.73 g/mol, XLogP of 5.33, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea is sourced from PubChem (CID 125497160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).