1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

C17H19F5N4O2 — CID 55793213

IUPAC1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCN(Cc1ccc(F)cc1F)C(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C17H19F5N4O2/c1-25-8-7-23-14(25)16(28,17(20,21)22)5-6-24-15(27)26(2)10-11-3-4-12(18)9-13(11)19/h3-4,7-9,28H,5-6,10H2,1-2H3,(H,24,27)
InChIKeyWRRLNUHYMXGCBL-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.68
Rot. Bonds6

About 1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 55793213) has the molecular formula C17H19F5N4O2 and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
PubChem CID55793213
Molecular FormulaC17H19F5N4O2
Molecular Weight406.36 g/mol
Exact Mass406.14
IUPAC Name1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCN(Cc1ccc(F)cc1F)C(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C17H19F5N4O2/c1-25-8-7-23-14(25)16(28,17(20,21)22)5-6-24-15(27)26(2)10-11-3-4-12(18)9-13(11)19/h3-4,7-9,28H,5-6,10H2,1-2H3,(H,24,27)
InChIKeyWRRLNUHYMXGCBL-UHFFFAOYSA-N
XLogP2.68
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (CID 55793213) is 1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is CN(Cc1ccc(F)cc1F)C(=O)NCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The InChIKey is WRRLNUHYMXGCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N4O2/c1-25-8-7-23-14(25)16(28,17(20,21)22)5-6-24-15(27)26(2)10-11-3-4-12(18)9-13(11)19/h3-4,7-9,28H,5-6,10H2,1-2H3,(H,24,27).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 406.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 55793213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).