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

C21H19ClFN3O2 — CID 53369691

IUPAC3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccc2Cl)c(N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C21H19ClFN3O2/c22-17-4-2-1-3-14(17)13-24-18-19(21(28)20(18)27)26-11-9-25(10-12-26)16-7-5-15(23)6-8-16/h1-8,24H,9-13H2
InChIKeyJWBSEGLGGTUWBX-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.01
Rot. Bonds5

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

3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 53369691) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID53369691
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccc2Cl)c(N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C21H19ClFN3O2/c22-17-4-2-1-3-14(17)13-24-18-19(21(28)20(18)27)26-11-9-25(10-12-26)16-7-5-15(23)6-8-16/h1-8,24H,9-13H2
InChIKeyJWBSEGLGGTUWBX-UHFFFAOYSA-N
XLogP3.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.01
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-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 53368046
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
N-[(2-chlorophenyl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 29034132
(4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 97311082
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-chlorophenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109021431
3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 20957018
3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369125
1-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine
CID 764693
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108855067

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione (CID 53369691) is 3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccc2Cl)c(N2CCN(c3ccc(F)cc3)CC2)c1=O.
What is the InChIKey of 3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is JWBSEGLGGTUWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c22-17-4-2-1-3-14(17)13-24-18-19(21(28)20(18)27)26-11-9-25(10-12-26)16-7-5-15(23)6-8-16/h1-8,24H,9-13H2.
What are the key properties of 3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 399.85 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53369691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).