2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone

C19H11ClF3N3O3S — CID 2301940

IUPAC2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H11ClF3N3O3S/c20-13-6-4-11(5-7-13)15-9-17(19(21,22)23)25-18(24-15)30-10-16(27)12-2-1-3-14(8-12)26(28)29/h1-9H,10H2
InChIKeySMLPEGSPUNZNKD-UHFFFAOYSA-N
MW453.83 g/mol
LogP5.70
Rot. Bonds6

About 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone

2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone (PubChem CID 2301940) has the molecular formula C19H11ClF3N3O3S and a molecular weight of 453.83 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone
PubChem CID2301940
Molecular FormulaC19H11ClF3N3O3S
Molecular Weight453.83 g/mol
Exact Mass453.02
IUPAC Name2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H11ClF3N3O3S/c20-13-6-4-11(5-7-13)15-9-17(19(21,22)23)25-18(24-15)30-10-16(27)12-2-1-3-14(8-12)26(28)29/h1-9H,10H2
InChIKeySMLPEGSPUNZNKD-UHFFFAOYSA-N
XLogP5.70
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.83
LogP ≤ 55.70
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'}

Analyze 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)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-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone (CID 2301940) is 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone is O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The InChIKey is SMLPEGSPUNZNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O3S/c20-13-6-4-11(5-7-13)15-9-17(19(21,22)23)25-18(24-15)30-10-16(27)12-2-1-3-14(8-12)26(28)29/h1-9H,10H2.
What are the key properties of 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone has a molecular weight of 453.83 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 2301940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).