2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid

C26H31FN3O3P — CID 4128800

IUPAC2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid
SMILESCc1ccc(P(=Nc2ccccc2C(=O)O)(N2CCN(c3ccccc3F)CC2)C(C)(C)C)o1
InChIInChI=1S/C26H31FN3O3P/c1-19-13-14-24(33-19)34(26(2,3)4,28-22-11-7-5-9-20(22)25(31)32)30-17-15-29(16-18-30)23-12-8-6-10-21(23)27/h5-14H,15-18H2,1-4H3,(H,31,32)
InChIKeyNYKWEMQTAYRBBF-UHFFFAOYSA-N
MW483.52 g/mol
LogP6.12
Rot. Bonds5

About 2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid

2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid (PubChem CID 4128800) has the molecular formula C26H31FN3O3P and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid
PubChem CID4128800
Molecular FormulaC26H31FN3O3P
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid
SMILESCc1ccc(P(=Nc2ccccc2C(=O)O)(N2CCN(c3ccccc3F)CC2)C(C)(C)C)o1
InChIInChI=1S/C26H31FN3O3P/c1-19-13-14-24(33-19)34(26(2,3)4,28-22-11-7-5-9-20(22)25(31)32)30-17-15-29(16-18-30)23-12-8-6-10-21(23)27/h5-14H,15-18H2,1-4H3,(H,31,32)
InChIKeyNYKWEMQTAYRBBF-UHFFFAOYSA-N
XLogP6.12
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-4-(5-methylfuran-2-yl)piperazine
CID 143348974
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione
CID 108958783
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
(2,4-dimethylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 925290
4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide
CID 42954471
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-phenylethanone
CID 51363004
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 783844
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 108532363
4-(2-fluorophenyl)-N,N-dimethylpiperazine-1-carboxamide
CID 3757399
6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326993
(2-aminophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3648748

Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid?
The IUPAC name of 2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid (CID 4128800) is 2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid?
The canonical SMILES for 2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid is Cc1ccc(P(=Nc2ccccc2C(=O)O)(N2CCN(c3ccccc3F)CC2)C(C)(C)C)o1.
What is the InChIKey of 2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid?
The InChIKey is NYKWEMQTAYRBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN3O3P/c1-19-13-14-24(33-19)34(26(2,3)4,28-22-11-7-5-9-20(22)25(31)32)30-17-15-29(16-18-30)23-12-8-6-10-21(23)27/h5-14H,15-18H2,1-4H3,(H,31,32).
What are the key properties of 2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid?
2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid has a molecular weight of 483.52 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl-[4-(2-fluorophenyl)piperazin-1-yl]-(5-methylfuran-2-yl)-lambda5-phosphanylidene]amino]benzoic acid is sourced from PubChem (CID 4128800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).