2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide

C23H11F6N3O — CID 16553728

IUPAC2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide
SMILESO=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C23H11F6N3O/c24-12-7-5-11(6-8-12)17-9-14(13-3-1-2-4-16(13)31-17)23(33)32-30-10-15-18(25)20(27)22(29)21(28)19(15)26/h1-10H,(H,32,33)/b30-10+
InChIKeyRTJOUXQKWBGWLW-WXMAUWIXSA-N
MW459.35 g/mol
LogP5.50
Rot. Bonds4

About 2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide

2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide (PubChem CID 16553728) has the molecular formula C23H11F6N3O and a molecular weight of 459.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide
PubChem CID16553728
Molecular FormulaC23H11F6N3O
Molecular Weight459.35 g/mol
Exact Mass459.08
IUPAC Name2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide
SMILESO=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C23H11F6N3O/c24-12-7-5-11(6-8-12)17-9-14(13-3-1-2-4-16(13)31-17)23(33)32-30-10-15-18(25)20(27)22(29)21(28)19(15)26/h1-10H,(H,32,33)/b30-10+
InChIKeyRTJOUXQKWBGWLW-WXMAUWIXSA-N
XLogP5.50
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-chloro-6-fluorophenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3961948
N-[(4-chlorophenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 5161024
2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 42991492
2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 3482852
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3897385
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 6903341
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135645959
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 135533651
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3469797
2-(4-fluorophenyl)-N-(1-pyridin-4-ylethylideneamino)quinoline-4-carboxamide
CID 5235902
2-(4-fluorophenyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]quinoline-4-carboxamide
CID 6309603

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide (CID 16553728) is 2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide is O=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1cc(-c2ccc(F)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide?
The InChIKey is RTJOUXQKWBGWLW-WXMAUWIXSA-N. The full InChI is InChI=1S/C23H11F6N3O/c24-12-7-5-11(6-8-12)17-9-14(13-3-1-2-4-16(13)31-17)23(33)32-30-10-15-18(25)20(27)22(29)21(28)19(15)26/h1-10H,(H,32,33)/b30-10+.
What are the key properties of 2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide?
2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide has a molecular weight of 459.35 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 16553728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).