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

C18H27F2N3O2 — CID 53323157

IUPAC1-(1-acetylpiperidin-4-yl)-3-(3,5-difluoro-1-adamantyl)urea
SMILESCC(=O)N1CCC(NC(=O)NC23CC4CC(F)(CC(F)(C4)C2)C3)CC1
InChIInChI=1S/C18H27F2N3O2/c1-12(24)23-4-2-14(3-5-23)21-15(25)22-18-8-13-6-16(19,10-18)9-17(20,7-13)11-18/h13-14H,2-11H2,1H3,(H2,21,22,25)
InChIKeyLRLXBDNGOOHPQK-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.45
Rot. Bonds2

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

1-(1-acetylpiperidin-4-yl)-3-(3,5-difluoro-1-adamantyl)urea (PubChem CID 53323157) has the molecular formula C18H27F2N3O2 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(3,5-difluoro-1-adamantyl)urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(3,5-difluoro-1-adamantyl)urea
PubChem CID53323157
Molecular FormulaC18H27F2N3O2
Molecular Weight355.43 g/mol
Exact Mass355.21
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(3,5-difluoro-1-adamantyl)urea
SMILESCC(=O)N1CCC(NC(=O)NC23CC4CC(F)(CC(F)(C4)C2)C3)CC1
InChIInChI=1S/C18H27F2N3O2/c1-12(24)23-4-2-14(3-5-23)21-15(25)22-18-8-13-6-16(19,10-18)9-17(20,7-13)11-18/h13-14H,2-11H2,1H3,(H2,21,22,25)
InChIKeyLRLXBDNGOOHPQK-UHFFFAOYSA-N
XLogP2.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.45
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-difluoro-1-adamantyl)urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(3,5-difluoro-1-adamantyl)urea (CID 53323157) is 1-(1-acetylpiperidin-4-yl)-3-(3,5-difluoro-1-adamantyl)urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(3,5-difluoro-1-adamantyl)urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(3,5-difluoro-1-adamantyl)urea is CC(=O)N1CCC(NC(=O)NC23CC4CC(F)(CC(F)(C4)C2)C3)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(3,5-difluoro-1-adamantyl)urea?
The InChIKey is LRLXBDNGOOHPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2/c1-12(24)23-4-2-14(3-5-23)21-15(25)22-18-8-13-6-16(19,10-18)9-17(20,7-13)11-18/h13-14H,2-11H2,1H3,(H2,21,22,25).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(3,5-difluoro-1-adamantyl)urea?
1-(1-acetylpiperidin-4-yl)-3-(3,5-difluoro-1-adamantyl)urea has a molecular weight of 355.43 g/mol, XLogP of 2.45, 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-difluoro-1-adamantyl)urea is sourced from PubChem (CID 53323157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).