1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea

C18H26F3N3O2 — CID 53321845

IUPAC1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea
SMILESCC(=O)N1CCC(NC(=O)NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)CC1
InChIInChI=1S/C18H26F3N3O2/c1-12(25)24-4-2-13(3-5-24)22-14(26)23-18-9-15(19)6-16(20,10-18)8-17(21,7-15)11-18/h13H,2-11H2,1H3,(H2,22,23,26)
InChIKeyCOTFKQGDXBVKAL-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.54
Rot. Bonds2

About 1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea

1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea (PubChem CID 53321845) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea
PubChem CID53321845
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea
SMILESCC(=O)N1CCC(NC(=O)NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)CC1
InChIInChI=1S/C18H26F3N3O2/c1-12(25)24-4-2-13(3-5-24)22-14(26)23-18-9-15(19)6-16(20,10-18)8-17(21,7-15)11-18/h13H,2-11H2,1H3,(H2,22,23,26)
InChIKeyCOTFKQGDXBVKAL-UHFFFAOYSA-N
XLogP2.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea (CID 53321845) is 1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea is CC(=O)N1CCC(NC(=O)NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea?
The InChIKey is COTFKQGDXBVKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-12(25)24-4-2-13(3-5-24)22-14(26)23-18-9-15(19)6-16(20,10-18)8-17(21,7-15)11-18/h13H,2-11H2,1H3,(H2,22,23,26).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea?
1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea has a molecular weight of 373.42 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-(3,5,7-trifluoro-1-adamantyl)urea is sourced from PubChem (CID 53321845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).