N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide

C24H33FN3O3+ — CID 9225334

IUPACN-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)CC1)Nc1cccc(F)c1
InChIInChI=1S/C24H32FN3O3/c25-19-2-1-3-20(9-19)26-21(29)15-27-4-6-28(7-5-27)22(30)14-23-10-17-8-18(11-23)13-24(31,12-17)16-23/h1-3,9,17-18,31H,4-8,10-16H2,(H,26,29)/p+1/t17-,18+,23?,24?
InChIKeyXOOJQAOXXFGVRU-ISVJADKWSA-O
MW430.54 g/mol
LogP1.21
Rot. Bonds5

About N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide

N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9225334) has the molecular formula C24H33FN3O3+ and a molecular weight of 430.54 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9225334
Molecular FormulaC24H33FN3O3+
Molecular Weight430.54 g/mol
Exact Mass430.25
IUPAC NameN-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)CC1)Nc1cccc(F)c1
InChIInChI=1S/C24H32FN3O3/c25-19-2-1-3-20(9-19)26-21(29)15-27-4-6-28(7-5-27)22(30)14-23-10-17-8-18(11-23)13-24(31,12-17)16-23/h1-3,9,17-18,31H,4-8,10-16H2,(H,26,29)/p+1/t17-,18+,23?,24?
InChIKeyXOOJQAOXXFGVRU-ISVJADKWSA-O
XLogP1.21
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-2-[4-[2-(3-hydroxy-1-adamantyl)acetyl]piperazin-1-yl]acetamide
CID 24547641
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8732738
N-(3-fluorophenyl)-2-[4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9225284
N-(3-fluorophenyl)-2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020166
2-[4-(3,4-dichlorobenzoyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020364
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 8804490
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate
CID 9225296
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8690487
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8754880

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide (CID 9225334) is N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(C(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)CC1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is XOOJQAOXXFGVRU-ISVJADKWSA-O. The full InChI is InChI=1S/C24H32FN3O3/c25-19-2-1-3-20(9-19)26-21(29)15-27-4-6-28(7-5-27)22(30)14-23-10-17-8-18(11-23)13-24(31,12-17)16-23/h1-3,9,17-18,31H,4-8,10-16H2,(H,26,29)/p+1/t17-,18+,23?,24?.
What are the key properties of N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 430.54 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9225334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).