3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione

C21H19F2N3O2 — CID 53368046

IUPAC3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccc2F)c(N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C21H19F2N3O2/c22-15-5-7-16(8-6-15)25-9-11-26(12-10-25)19-18(20(27)21(19)28)24-13-14-3-1-2-4-17(14)23/h1-8,24H,9-13H2
InChIKeyJETPSDJTLZIRRI-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.50
Rot. Bonds5

About 3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione

3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 53368046) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID53368046
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccc2F)c(N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C21H19F2N3O2/c22-15-5-7-16(8-6-15)25-9-11-26(12-10-25)19-18(20(27)21(19)28)24-13-14-3-1-2-4-17(14)23/h1-8,24H,9-13H2
InChIKeyJETPSDJTLZIRRI-UHFFFAOYSA-N
XLogP2.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 53369691
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53370738
3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 53370658
3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 98232553
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione
CID 53368386
N-[(2-fluorophenyl)methyl]-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46157742
N-[(2-fluorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42691065
3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369125
N-[2-(2-fluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112894446
tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162647853
[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109257022
3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
CID 23601901

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione (CID 53368046) is 3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccc2F)c(N2CCN(c3ccc(F)cc3)CC2)c1=O.
What is the InChIKey of 3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is JETPSDJTLZIRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c22-15-5-7-16(8-6-15)25-9-11-26(12-10-25)19-18(20(27)21(19)28)24-13-14-3-1-2-4-17(14)23/h1-8,24H,9-13H2.
What are the key properties of 3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 383.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53368046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).