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

C22H18F3N3O4 — CID 174239479

IUPACN-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)cc(OC)c1
InChIInChI=1S/C22H18F3N3O4/c1-30-19-7-14(8-20(10-19)31-2)11-27-28-21(29)17-9-16(12-26-13-17)15-3-5-18(6-4-15)32-22(23,24)25/h3-13H,1-2H3,(H,28,29)
InChIKeyQRWMNEGGCFCQAE-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.43
Rot. Bonds7

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

N-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 174239479) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID174239479
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC NameN-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)cc(OC)c1
InChIInChI=1S/C22H18F3N3O4/c1-30-19-7-14(8-20(10-19)31-2)11-27-28-21(29)17-9-16(12-26-13-17)15-3-5-18(6-4-15)32-22(23,24)25/h3-13H,1-2H3,(H,28,29)
InChIKeyQRWMNEGGCFCQAE-UHFFFAOYSA-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)-(3,5-dimethoxyphenyl)methylideneamino]-6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 167451113
N-[(3,5-dimethoxyphenyl)methylideneamino]-6-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide
CID 174239640
N-[(3,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 2641916
4-tert-butyl-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 7414381
N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215270
N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-6-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 171771767
6-(4-butoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 175559912
N-[(3,5-dimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 6735610
N-[(3,5-dimethoxyphenyl)methylideneamino]-6-(4-propylphenyl)pyrazine-2-carboxamide
CID 175559707
6-(4-methoxyphenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazine-2-carboxamide
CID 167450857
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 9461147
6-[4-(cyclopropylmethoxy)phenyl]-N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 167450595

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 174239479) is N-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is COc1cc(C=NNC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is QRWMNEGGCFCQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-30-19-7-14(8-20(10-19)31-2)11-27-28-21(29)17-9-16(12-26-13-17)15-3-5-18(6-4-15)32-22(23,24)25/h3-13H,1-2H3,(H,28,29).
What are the key properties of N-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
N-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-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-[(3,5-dimethoxyphenyl)methylideneamino]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 174239479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).