1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione

C25H26Cl2F3N5O4 — CID 58576192

IUPAC1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione
SMILESO=C(CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H26Cl2F3N5O4/c26-20-3-2-18(14-21(20)27)32-9-11-34(12-10-32)24(37)15-23(36)33-7-5-16(6-8-33)31-17-1-4-22(35(38)39)19(13-17)25(28,29)30/h1-4,13-14,16,31H,5-12,15H2
InChIKeyZJKMNNPUHKAKCC-UHFFFAOYSA-N
MW588.41 g/mol
LogP5.06
Rot. Bonds6

About 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione

1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione (PubChem CID 58576192) has the molecular formula C25H26Cl2F3N5O4 and a molecular weight of 588.41 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione
PubChem CID58576192
Molecular FormulaC25H26Cl2F3N5O4
Molecular Weight588.41 g/mol
Exact Mass587.13
IUPAC Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione
SMILESO=C(CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H26Cl2F3N5O4/c26-20-3-2-18(14-21(20)27)32-9-11-34(12-10-32)24(37)15-23(36)33-7-5-16(6-8-33)31-17-1-4-22(35(38)39)19(13-17)25(28,29)30/h1-4,13-14,16,31H,5-12,15H2
InChIKeyZJKMNNPUHKAKCC-UHFFFAOYSA-N
XLogP5.06
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione 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 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione (CID 58576192) is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione is O=C(CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione?
The InChIKey is ZJKMNNPUHKAKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F3N5O4/c26-20-3-2-18(14-21(20)27)32-9-11-34(12-10-32)24(37)15-23(36)33-7-5-16(6-8-33)31-17-1-4-22(35(38)39)19(13-17)25(28,29)30/h1-4,13-14,16,31H,5-12,15H2.
What are the key properties of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione?
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione has a molecular weight of 588.41 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione is sourced from PubChem (CID 58576192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).