N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide

C16H12ClF3N4O3 — CID 139521647

IUPACN-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide
SMILESO=C(NNC(=O)C(F)(F)F)C(=O)Nc1ccc(Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C16H12ClF3N4O3/c17-11-3-1-2-9(7-11)6-10-4-5-12(21-8-10)22-13(25)14(26)23-24-15(27)16(18,19)20/h1-5,7-8H,6H2,(H,23,26)(H,24,27)(H,21,22,25)
InChIKeyXIKHHRLXUSTBNN-UHFFFAOYSA-N
MW400.74 g/mol
LogP1.97
Rot. Bonds3

About N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide

N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide (PubChem CID 139521647) has the molecular formula C16H12ClF3N4O3 and a molecular weight of 400.74 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide
PubChem CID139521647
Molecular FormulaC16H12ClF3N4O3
Molecular Weight400.74 g/mol
Exact Mass400.06
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide
SMILESO=C(NNC(=O)C(F)(F)F)C(=O)Nc1ccc(Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C16H12ClF3N4O3/c17-11-3-1-2-9(7-11)6-10-4-5-12(21-8-10)22-13(25)14(26)23-24-15(27)16(18,19)20/h1-5,7-8H,6H2,(H,23,26)(H,24,27)(H,21,22,25)
InChIKeyXIKHHRLXUSTBNN-UHFFFAOYSA-N
XLogP1.97
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1,2-dimethyl-5-oxopyrazole-3-carboxamide
CID 167579005
N-[5-[2-(3-chlorophenyl)ethylamino]-2-pyridinyl]-2-(4-methylphenyl)acetamide
CID 113031036
N-[2-[[2-(3-chlorophenyl)acetyl]amino]ethyl]-2,2,2-trifluoroacetamide
CID 108932591
N-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2,6-dimethylpyrimidine-4-carboxamide
CID 155700089
2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
CID 129033045
3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 15113984
sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride
CID 167575567
N'-(5-chloro-2-pyridinyl)oxamide;2,2,2-trifluoroacetic acid
CID 175200549
N-[5-[2-(3-chlorophenyl)ethylamino]-2-pyridinyl]-2-phenoxyacetamide
CID 113031026
2-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]methyl]pyrimidine-4-carboxamide
CID 139512375
N-[5-[(3-chlorophenoxy)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 155153066
2-(3-chlorophenyl)-N-pyrazin-2-ylacetamide
CID 127120451

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide (CID 139521647) is N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide is O=C(NNC(=O)C(F)(F)F)C(=O)Nc1ccc(Cc2cccc(Cl)c2)cn1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide?
The InChIKey is XIKHHRLXUSTBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O3/c17-11-3-1-2-9(7-11)6-10-4-5-12(21-8-10)22-13(25)14(26)23-24-15(27)16(18,19)20/h1-5,7-8H,6H2,(H,23,26)(H,24,27)(H,21,22,25).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide?
N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide has a molecular weight of 400.74 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide is sourced from PubChem (CID 139521647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).