N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

C13H9ClF3N3O — CID 87746830

IUPACN-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccnc1Cl)c1cnccc1C(F)(F)F
InChIInChI=1S/C13H9ClF3N3O/c14-11-8(2-1-4-19-11)6-20-12(21)9-7-18-5-3-10(9)13(15,16)17/h1-5,7H,6H2,(H,20,21)
InChIKeyUUEJOXFTBZWALC-UHFFFAOYSA-N
MW315.68 g/mol
LogP3.08
Rot. Bonds3

About N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 87746830) has the molecular formula C13H9ClF3N3O and a molecular weight of 315.68 g/mol. Its IUPAC name is N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID87746830
Molecular FormulaC13H9ClF3N3O
Molecular Weight315.68 g/mol
Exact Mass315.04
IUPAC NameN-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccnc1Cl)c1cnccc1C(F)(F)F
InChIInChI=1S/C13H9ClF3N3O/c14-11-8(2-1-4-19-11)6-20-12(21)9-7-18-5-3-10(9)13(15,16)17/h1-5,7H,6H2,(H,20,21)
InChIKeyUUEJOXFTBZWALC-UHFFFAOYSA-N
XLogP3.08
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 2726855
N-[(2-chloro-3-pyridinyl)methyl]benzamide
CID 90812537
2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 4244473
4-(trifluoromethyl)-N-trimethylsilylpyridine-3-carboxamide
CID 170555219
N'-benzyl-4-(trifluoromethyl)pyridine-3-carbohydrazide
CID 139983814
4-chloro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 81229055
2-chloro-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 4165114
N-(pyridin-2-ylmethylideneamino)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 139983800
bis[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 151901684
3-chloro-N-[(2-hydroxyphenyl)methyl]pyridine-4-carboxamide
CID 115667770
N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide
CID 162568031
2-(2-fluorophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 102707559

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide (CID 87746830) is N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide is O=C(NCc1cccnc1Cl)c1cnccc1C(F)(F)F.
What is the InChIKey of N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is UUEJOXFTBZWALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O/c14-11-8(2-1-4-19-11)6-20-12(21)9-7-18-5-3-10(9)13(15,16)17/h1-5,7H,6H2,(H,20,21).
What are the key properties of N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 315.68 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 87746830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).