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

C17H27F3N4O2 — CID 55792952

IUPAC1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCCN(C(=O)NCCC(O)(c1nccn1C)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C17H27F3N4O2/c1-3-24(13-7-5-4-6-8-13)15(25)22-10-9-16(26,17(18,19)20)14-21-11-12-23(14)2/h11-13,26H,3-10H2,1-2H3,(H,22,25)
InChIKeyRWNNFNMOBPKROL-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.92
Rot. Bonds6

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

1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 55792952) has the molecular formula C17H27F3N4O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
PubChem CID55792952
Molecular FormulaC17H27F3N4O2
Molecular Weight376.42 g/mol
Exact Mass376.21
IUPAC Name1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCCN(C(=O)NCCC(O)(c1nccn1C)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C17H27F3N4O2/c1-3-24(13-7-5-4-6-8-13)15(25)22-10-9-16(26,17(18,19)20)14-21-11-12-23(14)2/h11-13,26H,3-10H2,1-2H3,(H,22,25)
InChIKeyRWNNFNMOBPKROL-UHFFFAOYSA-N
XLogP2.92
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The IUPAC name of 1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (CID 55792952) is 1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.
What is the SMILES notation for 1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The canonical SMILES for 1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is CCN(C(=O)NCCC(O)(c1nccn1C)C(F)(F)F)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The InChIKey is RWNNFNMOBPKROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O2/c1-3-24(13-7-5-4-6-8-13)15(25)22-10-9-16(26,17(18,19)20)14-21-11-12-23(14)2/h11-13,26H,3-10H2,1-2H3,(H,22,25).
What are the key properties of 1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 376.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 55792952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).