2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide

C16H13ClF3IN2O — CID 134487315

IUPAC2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide
SMILESCC(C)(NC(=O)c1cc(I)nc(-c2ccc(Cl)cc2)c1)C(F)(F)F
InChIInChI=1S/C16H13ClF3IN2O/c1-15(2,16(18,19)20)23-14(24)10-7-12(22-13(21)8-10)9-3-5-11(17)6-4-9/h3-8H,1-2H3,(H,23,24)
InChIKeyLAABDIGBOGTSJJ-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.08
Rot. Bonds3

About 2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide

2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide (PubChem CID 134487315) has the molecular formula C16H13ClF3IN2O and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide
PubChem CID134487315
Molecular FormulaC16H13ClF3IN2O
Molecular Weight468.64 g/mol
Exact Mass467.97
IUPAC Name2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide
SMILESCC(C)(NC(=O)c1cc(I)nc(-c2ccc(Cl)cc2)c1)C(F)(F)F
InChIInChI=1S/C16H13ClF3IN2O/c1-15(2,16(18,19)20)23-14(24)10-7-12(22-13(21)8-10)9-3-5-11(17)6-4-9/h3-8H,1-2H3,(H,23,24)
InChIKeyLAABDIGBOGTSJJ-UHFFFAOYSA-N
XLogP5.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide
CID 145257658
N-tert-butyl-2-(4-chlorophenyl)-6-(2-ethylpyrazol-3-yl)pyridine-4-carboxamide
CID 130298809
2-chloro-6-(4-chlorophenyl)pyridine-4-carboxylic acid
CID 79020635
2-tert-butyl-6-(4-chlorophenyl)pyridine-4-carboxamide
CID 150434050
methyl 2-(4-chlorophenyl)-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 44722916
4-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzamide
CID 113347731
3-(4-fluorophenyl)-5-(1,2,4-triazol-4-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
CID 126754046
2-(4-chlorophenyl)-N-(2-methyl-1-methyliminopropan-2-yl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide
CID 166683088
methyl 2-chloro-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59487345
N-(4-chlorophenyl)-4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71628222
2-bromo-N-(2-cyclopropylpropan-2-yl)-6-(4-fluorophenyl)pyridine-4-carboxamide
CID 130298796
N-tert-butyl-2-(2-tert-butylpyrazol-3-yl)-6-(4-chloro-3-fluorophenyl)pyridine-4-carboxamide;N-tert-butyl-2-(2-tert-butylpyrazol-3-yl)-6-(4-methoxyphenyl)pyridine-4-carboxamide
CID 159712176

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide (CID 134487315) is 2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide is CC(C)(NC(=O)c1cc(I)nc(-c2ccc(Cl)cc2)c1)C(F)(F)F.
What is the InChIKey of 2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide?
The InChIKey is LAABDIGBOGTSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3IN2O/c1-15(2,16(18,19)20)23-14(24)10-7-12(22-13(21)8-10)9-3-5-11(17)6-4-9/h3-8H,1-2H3,(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide?
2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide has a molecular weight of 468.64 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-iodo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134487315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).