[4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone

C27H31FN4O3 — CID 2943682

IUPAC[4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1
InChIInChI=1S/C27H31FN4O3/c28-23-4-2-1-3-22(23)27(33)31-9-7-30(8-10-31)21-5-6-25(32(34)35)24(16-21)29-26-19-12-17-11-18(14-19)15-20(26)13-17/h1-6,16-20,26,29H,7-15H2
InChIKeyAGIGTDSYHDODNU-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.93
Rot. Bonds5

About [4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone

[4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 2943682) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is [4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
PubChem CID2943682
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name[4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1
InChIInChI=1S/C27H31FN4O3/c28-23-4-2-1-3-22(23)27(33)31-9-7-30(8-10-31)21-5-6-25(32(34)35)24(16-21)29-26-19-12-17-11-18(14-19)15-20(26)13-17/h1-6,16-20,26,29H,7-15H2
InChIKeyAGIGTDSYHDODNU-UHFFFAOYSA-N
XLogP4.93
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine
CID 4519706
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2889329
N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine
CID 7316821
[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 133350754
[4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 98076579
(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 3285063
[4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 66863894
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2933750
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2902474
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone (CID 2943682) is [4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1.
What is the InChIKey of [4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is AGIGTDSYHDODNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c28-23-4-2-1-3-22(23)27(33)31-9-7-30(8-10-31)21-5-6-25(32(34)35)24(16-21)29-26-19-12-17-11-18(14-19)15-20(26)13-17/h1-6,16-20,26,29H,7-15H2.
What are the key properties of [4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
[4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 478.57 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 2943682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).