(3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine

C21H19F3INO2S — CID 134953218

IUPAC(3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine
SMILESCC1=CCN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\I)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3INO2S/c1-14-3-9-18(10-4-14)29(27,28)26-12-11-15(2)19(13-26)20(25)16-5-7-17(8-6-16)21(22,23)24/h3-11H,12-13H2,1-2H3/b20-19+
InChIKeyNBCJQIKIKCOEIP-FMQUCBEESA-N
MW533.35 g/mol
LogP5.81
Rot. Bonds3

About (3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine

(3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine (PubChem CID 134953218) has the molecular formula C21H19F3INO2S and a molecular weight of 533.35 g/mol. Its IUPAC name is (3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine.

Molecular Properties

Compound Name(3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine
PubChem CID134953218
Molecular FormulaC21H19F3INO2S
Molecular Weight533.35 g/mol
Exact Mass533.01
IUPAC Name(3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine
SMILESCC1=CCN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\I)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3INO2S/c1-14-3-9-18(10-4-14)29(27,28)26-12-11-15(2)19(13-26)20(25)16-5-7-17(8-6-16)21(22,23)24/h3-11H,12-13H2,1-2H3/b20-19+
InChIKeyNBCJQIKIKCOEIP-FMQUCBEESA-N
XLogP5.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.35
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine?
The IUPAC name of (3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine (CID 134953218) is (3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine.
What is the SMILES notation for (3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine?
The canonical SMILES for (3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine is CC1=CCN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\I)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine?
The InChIKey is NBCJQIKIKCOEIP-FMQUCBEESA-N. The full InChI is InChI=1S/C21H19F3INO2S/c1-14-3-9-18(10-4-14)29(27,28)26-12-11-15(2)19(13-26)20(25)16-5-7-17(8-6-16)21(22,23)24/h3-11H,12-13H2,1-2H3/b20-19+.
What are the key properties of (3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine?
(3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine has a molecular weight of 533.35 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine is sourced from PubChem (CID 134953218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).