N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide

C27H32FN3O — CID 3214663

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32FN3O/c28-22-5-7-23(8-6-22)30-9-11-31(12-10-30)25-4-2-1-3-24(25)29-26(32)27-16-19-13-20(17-27)15-21(14-19)18-27/h1-8,19-21H,9-18H2,(H,29,32)
InChIKeyROURGIHXNPOSRK-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.31
Rot. Bonds4

About N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide (PubChem CID 3214663) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide
PubChem CID3214663
Molecular FormulaC27H32FN3O
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32FN3O/c28-22-5-7-23(8-6-22)30-9-11-31(12-10-30)25-4-2-1-3-24(25)29-26(32)27-16-19-13-20(17-27)15-21(14-19)18-27/h1-8,19-21H,9-18H2,(H,29,32)
InChIKeyROURGIHXNPOSRK-UHFFFAOYSA-N
XLogP5.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(3-Chlorophenyl)-1-piperazinyl]ethyl]tricyclo[3,3,1,13,7]decane-1-carboxamide Dihydrochloride
CID 45262376
Cyclohexanecarboxylic acid {4-[2-(4-phenyl-piperazin-1-yl)-ethyl]-cyclohexyl}-amide
CID 9865584
Adamantane-1-carboxylic acid [4-(4-naphthalen-1-yl-piperazin-1-yl)-butyl]-amide
CID 15050923
N-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-phenyl}-2-methyl-butyramide
CID 3228431
N-(4-fluorophenyl)-1-(3-phenylpropanoyl)-3-piperidinamine
CID 24791061
N-Phenyltricyclo[3.3.1.13,7]decane-1-acetamide
CID 4352323
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
1-Adamantyl-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 71559522
2-(1-adamantyl)-N-(2,6-difluorophenyl)acetamide
CID 2741131
N-(4-fluorophenyl)adamantane-1-carboxamide
CID 331251
FXR agonist 4
CID 166177009

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide (CID 3214663) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide is O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide?
The InChIKey is ROURGIHXNPOSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O/c28-22-5-7-23(8-6-22)30-9-11-31(12-10-30)25-4-2-1-3-24(25)29-26(32)27-16-19-13-20(17-27)15-21(14-19)18-27/h1-8,19-21H,9-18H2,(H,29,32).
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide?
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide has a molecular weight of 433.57 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 3214663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).