ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate

C20H20FN3O5 — CID 34864834

IUPACethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCN(c3ccccc3F)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H20FN3O5/c1-2-29-20(26)15-11-14(12-16(13-15)24(27)28)19(25)23-9-7-22(8-10-23)18-6-4-3-5-17(18)21/h3-6,11-13H,2,7-10H2,1H3
InChIKeyNDJKZNFOKHXAAO-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.87
Rot. Bonds5

About ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate

ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate (PubChem CID 34864834) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate
PubChem CID34864834
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Nameethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCN(c3ccccc3F)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H20FN3O5/c1-2-29-20(26)15-11-14(12-16(13-15)24(27)28)19(25)23-9-7-22(8-10-23)18-6-4-3-5-17(18)21/h3-6,11-13H,2,7-10H2,1H3
InChIKeyNDJKZNFOKHXAAO-UHFFFAOYSA-N
XLogP2.87
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 46563052
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 43010601
ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
CID 59793616
ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate
CID 24541475
ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 3597509
(5-ethylthiophen-3-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217714
ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
CID 51337947
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
CID 24531603
ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
CID 18286678
ethyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113080740

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate (CID 34864834) is ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N2CCN(c3ccccc3F)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate?
The InChIKey is NDJKZNFOKHXAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-2-29-20(26)15-11-14(12-16(13-15)24(27)28)19(25)23-9-7-22(8-10-23)18-6-4-3-5-17(18)21/h3-6,11-13H,2,7-10H2,1H3.
What are the key properties of ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate?
ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate has a molecular weight of 401.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate is sourced from PubChem (CID 34864834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).