2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C19H19ClF3N3O2 — CID 3302334

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClF3N3O2/c1-28-15-4-2-14(3-5-15)25-6-8-26(9-7-25)18(27)11-17-16(20)10-13(12-24-17)19(21,22)23/h2-5,10,12H,6-9,11H2,1H3
InChIKeyJCOJFRHGCWRIOS-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.65
Rot. Bonds4

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 3302334) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID3302334
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClF3N3O2/c1-28-15-4-2-14(3-5-15)25-6-8-26(9-7-25)18(27)11-17-16(20)10-13(12-24-17)19(21,22)23/h2-5,10,12H,6-9,11H2,1H3
InChIKeyJCOJFRHGCWRIOS-UHFFFAOYSA-N
XLogP3.65
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone 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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 3302334) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)Cc3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is JCOJFRHGCWRIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c1-28-15-4-2-14(3-5-15)25-6-8-26(9-7-25)18(27)11-17-16(20)10-13(12-24-17)19(21,22)23/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 413.83 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3302334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).