N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C23H19F3N4 — CID 126110569

IUPACN-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1cccc2ccccc12
InChIInChI=1S/C23H19F3N4/c1-15-12-18(13-28-29-22-11-10-19(14-27-22)23(24,25)26)16(2)30(15)21-9-5-7-17-6-3-4-8-20(17)21/h3-14H,1-2H3,(H,27,29)/b28-13-
InChIKeyGSTGZSHYMKUEPP-QDTIIGTASA-N
MW408.43 g/mol
LogP6.11
Rot. Bonds4

About N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126110569) has the molecular formula C23H19F3N4 and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126110569
Molecular FormulaC23H19F3N4
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC NameN-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1cccc2ccccc12
InChIInChI=1S/C23H19F3N4/c1-15-12-18(13-28-29-22-11-10-19(14-27-22)23(24,25)26)16(2)30(15)21-9-5-7-17-6-3-4-8-20(17)21/h3-14H,1-2H3,(H,27,29)/b28-13-
InChIKeyGSTGZSHYMKUEPP-QDTIIGTASA-N
XLogP6.11
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 2322247
2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126076972
N-[(2,4-dimethylphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 4854807
N-[(Z)-(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106857
2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide
CID 29147022
N-(benzylideneamino)-5-(trifluoromethyl)pyridin-2-amine
CID 3937895
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine
CID 92658351
N-[(Z)-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126104919
N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 50864991
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide
CID 126395032
N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245849
methyl 2-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzoate
CID 8974838

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126110569) is N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1cccc2ccccc12.
What is the InChIKey of N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is GSTGZSHYMKUEPP-QDTIIGTASA-N. The full InChI is InChI=1S/C23H19F3N4/c1-15-12-18(13-28-29-22-11-10-19(14-27-22)23(24,25)26)16(2)30(15)21-9-5-7-17-6-3-4-8-20(17)21/h3-14H,1-2H3,(H,27,29)/b28-13-.
What are the key properties of N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 408.43 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126110569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).