N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide

C22H18F3N3O4 — CID 167450958

IUPACN-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccnc(-c3ccc(OC(F)(F)F)cc3)c2)cc(OC)c1
InChIInChI=1S/C22H18F3N3O4/c1-30-18-9-14(10-19(12-18)31-2)13-27-28-21(29)16-7-8-26-20(11-16)15-3-5-17(6-4-15)32-22(23,24)25/h3-13H,1-2H3,(H,28,29)/b27-13+
InChIKeyNXYXJQRVHQFNLG-UVHMKAGCSA-N
MW445.40 g/mol
LogP4.43
Rot. Bonds7

About N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide

N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide (PubChem CID 167450958) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
PubChem CID167450958
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC NameN-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccnc(-c3ccc(OC(F)(F)F)cc3)c2)cc(OC)c1
InChIInChI=1S/C22H18F3N3O4/c1-30-18-9-14(10-19(12-18)31-2)13-27-28-21(29)16-7-8-26-20(11-16)15-3-5-17(6-4-15)32-22(23,24)25/h3-13H,1-2H3,(H,28,29)/b27-13+
InChIKeyNXYXJQRVHQFNLG-UVHMKAGCSA-N
XLogP4.43
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
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

N'-[(E)-(2,4-dimethoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 9571166
N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 6321940
4-ethoxy-N'-[phenyl(2-pyridinyl)methylene]benzohydrazide
CID 5411787
N'-(3,5-dimethoxybenzoyl)pyridine-4-carbohydrazide
CID 773379
N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6887786
US10844044, Example 244
CID 146455820
N'-[(3,5-dimethoxyphenyl)carbonyl]pyridine-2-carbohydrazide
CID 939827
3,5-dimethoxy-N-[4-(pyridine-4-carbonyl)phenyl]benzamide
CID 3742515
3,4,5-trimethoxy-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 5674353
(e)-4-methoxy-N'-(phenyl(pyridin-2-yl)methylene) benzohydrazide
CID 5679804
3-methoxy-N'-[phenyl(2-pyridinyl)methylene]benzohydrazide
CID 6173110
3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
CID 6900938

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide (CID 167450958) is N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide is COc1cc(/C=N/NC(=O)c2ccnc(-c3ccc(OC(F)(F)F)cc3)c2)cc(OC)c1.
What is the InChIKey of N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide?
The InChIKey is NXYXJQRVHQFNLG-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-30-18-9-14(10-19(12-18)31-2)13-27-28-21(29)16-7-8-26-20(11-16)15-3-5-17(6-4-15)32-22(23,24)25/h3-13H,1-2H3,(H,28,29)/b27-13+.
What are the key properties of N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide?
N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide has a molecular weight of 445.40 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 167450958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).