4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

C32H40FN3O2 — CID 15994700

IUPAC4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C32H40FN3O2/c1-21(2)29(31(38)36-13-11-35(12-14-36)28-6-4-3-5-27(28)33)34-30(37)25-7-9-26(10-8-25)32-18-22-15-23(19-32)17-24(16-22)20-32/h3-10,21-24,29H,11-20H2,1-2H3,(H,34,37)
InChIKeyZWRKGVRZJYWIBD-UHFFFAOYSA-N
MW517.69 g/mol
LogP5.40
Rot. Bonds6

About 4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 15994700) has the molecular formula C32H40FN3O2 and a molecular weight of 517.69 g/mol. Its IUPAC name is 4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID15994700
Molecular FormulaC32H40FN3O2
Molecular Weight517.69 g/mol
Exact Mass517.31
IUPAC Name4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C32H40FN3O2/c1-21(2)29(31(38)36-13-11-35(12-14-36)28-6-4-3-5-27(28)33)34-30(37)25-7-9-26(10-8-25)32-18-22-15-23(19-32)17-24(16-22)20-32/h3-10,21-24,29H,11-20H2,1-2H3,(H,34,37)
InChIKeyZWRKGVRZJYWIBD-UHFFFAOYSA-N
XLogP5.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24665615
N-[(2S)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7765651
N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55435428
methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 92654575
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55340987
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107023626
2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
CID 78511668
2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid
CID 6620649
ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate
CID 46505965
N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 112800559
(2S)-2-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827006
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 15994700) is 4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ZWRKGVRZJYWIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O2/c1-21(2)29(31(38)36-13-11-35(12-14-36)28-6-4-3-5-27(28)33)34-30(37)25-7-9-26(10-8-25)32-18-22-15-23(19-32)17-24(16-22)20-32/h3-10,21-24,29H,11-20H2,1-2H3,(H,34,37).
What are the key properties of 4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 517.69 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 15994700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).