2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol

C20H17F3N2O2S — CID 21281995

IUPAC2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol
SMILESCC1=C(c2ccccc2)C(c2ccc(C(F)(F)F)cc2S)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C20H17F3N2O2S/c1-11-17(13-6-4-3-5-7-13)18(19(25(26)27)12(2)24-11)15-9-8-14(10-16(15)28)20(21,22)23/h3-10,18,24,28H,1-2H3
InChIKeyHYJWQFXSJVMIOQ-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.62
Rot. Bonds3

About 2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol

2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol (PubChem CID 21281995) has the molecular formula C20H17F3N2O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol
PubChem CID21281995
Molecular FormulaC20H17F3N2O2S
Molecular Weight406.43 g/mol
Exact Mass406.10
IUPAC Name2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol
SMILESCC1=C(c2ccccc2)C(c2ccc(C(F)(F)F)cc2S)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C20H17F3N2O2S/c1-11-17(13-6-4-3-5-7-13)18(19(25(26)27)12(2)24-11)15-9-8-14(10-16(15)28)20(21,22)23/h3-10,18,24,28H,1-2H3
InChIKeyHYJWQFXSJVMIOQ-UHFFFAOYSA-N
XLogP5.62
TPSA55.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol 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-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol?
The IUPAC name of 2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol (CID 21281995) is 2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol is CC1=C(c2ccccc2)C(c2ccc(C(F)(F)F)cc2S)C([N+](=O)[O-])=C(C)N1.
What is the InChIKey of 2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol?
The InChIKey is HYJWQFXSJVMIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2S/c1-11-17(13-6-4-3-5-7-13)18(19(25(26)27)12(2)24-11)15-9-8-14(10-16(15)28)20(21,22)23/h3-10,18,24,28H,1-2H3.
What are the key properties of 2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol?
2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol has a molecular weight of 406.43 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 21281995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).