4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide

C25H35FN4O2 — CID 11510536

IUPAC4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H35FN4O2/c1-24(2,30-9-7-29(8-10-30)20-5-3-19(26)4-6-20)23(32)28-21-17-11-16-12-18(21)15-25(13-16,14-17)22(27)31/h3-6,16-18,21H,7-15H2,1-2H3,(H2,27,31)(H,28,32)
InChIKeyOYHFFVZRGFMBRJ-UHFFFAOYSA-N
MW442.58 g/mol
LogP2.52
Rot. Bonds5

About 4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide

4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 11510536) has the molecular formula C25H35FN4O2 and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID11510536
Molecular FormulaC25H35FN4O2
Molecular Weight442.58 g/mol
Exact Mass442.27
IUPAC Name4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H35FN4O2/c1-24(2,30-9-7-29(8-10-30)20-5-3-19(26)4-6-20)23(32)28-21-17-11-16-12-18(21)15-25(13-16,14-17)22(27)31/h3-6,16-18,21H,7-15H2,1-2H3,(H2,27,31)(H,28,32)
InChIKeyOYHFFVZRGFMBRJ-UHFFFAOYSA-N
XLogP2.52
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Cyclohexanecarboxylic acid {4-[2-(4-phenyl-piperazin-1-yl)-ethyl]-cyclohexyl}-amide
CID 9865584
2-(3,5-bis(trifluoromethyl)phenyl)-N-((1r,4r)-4-(3-oxo-4-phenylpiperazin-1-yl)-1-phenylcyclohexyl)propanamide
CID 44408158
N-{4-[4-(Diethylcarbamoyl-phenyl-methyl)-piperazin-1-yl]-3-fluoro-phenyl}-2-ethyl-butyramide
CID 16666511
2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide
CID 16667089
N-Adamantan-2-yl-2-{1-[(4-fluoro-phenylcarbamoyl)-methyl]-cyclopentyl}-acetamide
CID 24947416
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide
CID 58870644
(2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide
CID 58870759
4-[[2-[1,1-Dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70674215
4-[[2-[6-(2-Fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70675400
4-[[2-[6-(4-Fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70683862
4-[[2-[6-(3-Fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70688132
4-[[2-(1,1-Dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide
CID 70690164

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 11510536) is 4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide is CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is OYHFFVZRGFMBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O2/c1-24(2,30-9-7-29(8-10-30)20-5-3-19(26)4-6-20)23(32)28-21-17-11-16-12-18(21)15-25(13-16,14-17)22(27)31/h3-6,16-18,21H,7-15H2,1-2H3,(H2,27,31)(H,28,32).
What are the key properties of 4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 11510536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).