1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea

C25H33F3N2O2 — CID 59168605

IUPAC1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea
SMILESO=C(NC1CCC(OCc2ccccc2C(F)(F)F)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33F3N2O2/c26-25(27,28)22-4-2-1-3-19(22)15-32-21-7-5-20(6-8-21)29-23(31)30-24-12-16-9-17(13-24)11-18(10-16)14-24/h1-4,16-18,20-21H,5-15H2,(H2,29,30,31)
InChIKeyFQKNTRIYXWAOTJ-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.80
Rot. Bonds5

About 1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea

1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea (PubChem CID 59168605) has the molecular formula C25H33F3N2O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea
PubChem CID59168605
Molecular FormulaC25H33F3N2O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Name1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea
SMILESO=C(NC1CCC(OCc2ccccc2C(F)(F)F)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33F3N2O2/c26-25(27,28)22-4-2-1-3-19(22)15-32-21-7-5-20(6-8-21)29-23(31)30-24-12-16-9-17(13-24)11-18(10-16)14-24/h1-4,16-18,20-21H,5-15H2,(H2,29,30,31)
InChIKeyFQKNTRIYXWAOTJ-UHFFFAOYSA-N
XLogP5.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea (CID 59168605) is 1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea is O=C(NC1CCC(OCc2ccccc2C(F)(F)F)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea?
The InChIKey is FQKNTRIYXWAOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O2/c26-25(27,28)22-4-2-1-3-19(22)15-32-21-7-5-20(6-8-21)29-23(31)30-24-12-16-9-17(13-24)11-18(10-16)14-24/h1-4,16-18,20-21H,5-15H2,(H2,29,30,31).
What are the key properties of 1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea?
1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea has a molecular weight of 450.55 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexyl]urea is sourced from PubChem (CID 59168605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).