2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide

C20H16F3N5O2 — CID 178068426

IUPAC2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1ccc(OC(F)(F)F)cc1)c1cccnc1NCc1ccncc1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)30-16-5-3-14(4-6-16)13-27-28-19(29)17-2-1-9-25-18(17)26-12-15-7-10-24-11-8-15/h1-11,13H,12H2,(H,25,26)(H,28,29)/b27-13+
InChIKeyOMFIZKMEJUNTEI-UVHMKAGCSA-N
MW415.38 g/mol
LogP3.75
Rot. Bonds7

About 2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide

2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 178068426) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide
PubChem CID178068426
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1ccc(OC(F)(F)F)cc1)c1cccnc1NCc1ccncc1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)30-16-5-3-14(4-6-16)13-27-28-19(29)17-2-1-9-25-18(17)26-12-15-7-10-24-11-8-15/h1-11,13H,12H2,(H,25,26)(H,28,29)/b27-13+
InChIKeyOMFIZKMEJUNTEI-UVHMKAGCSA-N
XLogP3.75
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 45109462
methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride
CID 141081595
2-(4-chlorophenoxy)-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]acetamide
CID 4996194
N-[3-(fluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 70907405
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 20773471
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6868906
N-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249375
2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 28527658
N-(4-fluorophenyl)-2-[4-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 23632434
2-(4-fluoroanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632891
N-[4-(4-hydroxybutyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10270887
N-[(E)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 122191415

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide (CID 178068426) is 2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide is O=C(N/N=C/c1ccc(OC(F)(F)F)cc1)c1cccnc1NCc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is OMFIZKMEJUNTEI-UVHMKAGCSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c21-20(22,23)30-16-5-3-14(4-6-16)13-27-28-19(29)17-2-1-9-25-18(17)26-12-15-7-10-24-11-8-15/h1-11,13H,12H2,(H,25,26)(H,28,29)/b27-13+.
What are the key properties of 2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide?
2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 415.38 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 178068426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).