[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone

C27H29FN4O5 — CID 2889688

IUPAC[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESCOc1ccc(CCNc2cc(N3CCN(C(=O)c4ccccc4F)CC3)ccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C27H29FN4O5/c1-36-25-10-7-19(17-26(25)37-2)11-12-29-23-18-20(8-9-24(23)32(34)35)30-13-15-31(16-14-30)27(33)21-5-3-4-6-22(21)28/h3-10,17-18,29H,11-16H2,1-2H3
InChIKeyFXPLKDJYULQDEO-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.37
Rot. Bonds9

About [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone

[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 2889688) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
PubChem CID2889688
Molecular FormulaC27H29FN4O5
Molecular Weight508.55 g/mol
Exact Mass508.21
IUPAC Name[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESCOc1ccc(CCNc2cc(N3CCN(C(=O)c4ccccc4F)CC3)ccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C27H29FN4O5/c1-36-25-10-7-19(17-26(25)37-2)11-12-29-23-18-20(8-9-24(23)32(34)35)30-13-15-31(16-14-30)27(33)21-5-3-4-6-22(21)28/h3-10,17-18,29H,11-16H2,1-2H3
InChIKeyFXPLKDJYULQDEO-UHFFFAOYSA-N
XLogP4.37
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone (CID 2889688) is [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone is COc1ccc(CCNc2cc(N3CCN(C(=O)c4ccccc4F)CC3)ccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is FXPLKDJYULQDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-36-25-10-7-19(17-26(25)37-2)11-12-29-23-18-20(8-9-24(23)32(34)35)30-13-15-31(16-14-30)27(33)21-5-3-4-6-22(21)28/h3-10,17-18,29H,11-16H2,1-2H3.
What are the key properties of [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 508.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 2889688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).