4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide

C26H29FN2O3 — CID 68800861

IUPAC4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide
SMILESO=C(CNCc1ccc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1)c1cccc(F)c1
InChIInChI=1S/C26H29FN2O3/c27-22-3-1-2-21(9-22)23(30)15-28-14-17-4-6-20(7-5-17)24(31)29-25-10-18-8-19(11-25)13-26(32,12-18)16-25/h1-7,9,18-19,28,32H,8,10-16H2,(H,29,31)
InChIKeyUTBXVFOIINAJRW-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.61
Rot. Bonds7

About 4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide

4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide (PubChem CID 68800861) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide.

Molecular Properties

Compound Name4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide
PubChem CID68800861
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide
SMILESO=C(CNCc1ccc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1)c1cccc(F)c1
InChIInChI=1S/C26H29FN2O3/c27-22-3-1-2-21(9-22)23(30)15-28-14-17-4-6-20(7-5-17)24(31)29-25-10-18-8-19(11-25)13-26(32,12-18)16-25/h1-7,9,18-19,28,32H,8,10-16H2,(H,29,31)
InChIKeyUTBXVFOIINAJRW-UHFFFAOYSA-N
XLogP3.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide?
The IUPAC name of 4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide (CID 68800861) is 4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide.
What is the SMILES notation for 4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide?
The canonical SMILES for 4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide is O=C(CNCc1ccc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1)c1cccc(F)c1.
What is the InChIKey of 4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide?
The InChIKey is UTBXVFOIINAJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c27-22-3-1-2-21(9-22)23(30)15-28-14-17-4-6-20(7-5-17)24(31)29-25-10-18-8-19(11-25)13-26(32,12-18)16-25/h1-7,9,18-19,28,32H,8,10-16H2,(H,29,31).
What are the key properties of 4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide?
4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide has a molecular weight of 436.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-fluorophenyl)-2-oxoethyl]amino]methyl]-N-(3-hydroxy-1-adamantyl)benzamide is sourced from PubChem (CID 68800861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).