(2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone

C18H15ClF3N3O3 — CID 69096539

IUPAC(2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(C(F)(F)F)CC1c1ccccc1
InChIInChI=1S/C18H15ClF3N3O3/c19-15-7-6-13(25(27)28)10-14(15)17(26)24-9-8-23(18(20,21)22)11-16(24)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2
InChIKeyAUEZCQGTDNOSFG-UHFFFAOYSA-N
MW413.78 g/mol
LogP4.27
Rot. Bonds3

About (2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone

(2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone (PubChem CID 69096539) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone
PubChem CID69096539
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC Name(2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(C(F)(F)F)CC1c1ccccc1
InChIInChI=1S/C18H15ClF3N3O3/c19-15-7-6-13(25(27)28)10-14(15)17(26)24-9-8-23(18(20,21)22)11-16(24)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2
InChIKeyAUEZCQGTDNOSFG-UHFFFAOYSA-N
XLogP4.27
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]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 (2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone (CID 69096539) is (2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(C(F)(F)F)CC1c1ccccc1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone?
The InChIKey is AUEZCQGTDNOSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3/c19-15-7-6-13(25(27)28)10-14(15)17(26)24-9-8-23(18(20,21)22)11-16(24)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2.
What are the key properties of (2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone?
(2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone has a molecular weight of 413.78 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 69096539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).