N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide

C29H23F5N4O2 — CID 146323804

About N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide

N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 146323804) has the molecular formula C29H23F5N4O2 and a molecular weight of 554.52 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 146323804
• Molecular Formula: C29H23F5N4O2
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.17
• IUPAC Name: N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide
• SMILES: C=NC1=C(/C(=C\C)c2ccc(C(F)(F)F)c(C(=O)Nc3ccc(F)c(F)c3)c2)C(C)(C)C(=O)N1c1ccccn1
• InChI: InChI=1S/C29H23F5N4O2/c1-5-18(24-25(35-4)38(27(40)28(24,2)3)23-8-6-7-13-36-23)16-9-11-20(29(32,33)34)19(14-16)26(39)37-17-10-12-21(30)22(31)15-17/h5-15H,4H2,1-3H3,(H,37,39)/b18-5-
• InChIKey: PERMRRRLSOGJDG-DVZOWYKESA-N
• XLogP: 7.02
• TPSA: 74.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide (CID 146323804) is N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide is C=NC1=C(/C(=C\C)c2ccc(C(F)(F)F)c(C(=O)Nc3ccc(F)c(F)c3)c2)C(C)(C)C(=O)N1c1ccccn1.

What is the InChIKey of N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide?

The InChIKey is PERMRRRLSOGJDG-DVZOWYKESA-N. The full InChI is InChI=1S/C29H23F5N4O2/c1-5-18(24-25(35-4)38(27(40)28(24,2)3)23-8-6-7-13-36-23)16-9-11-20(29(32,33)34)19(14-16)26(39)37-17-10-12-21(30)22(31)15-17/h5-15H,4H2,1-3H3,(H,37,39)/b18-5-.

What are the key properties of N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide?

N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 554.52 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-5-[(Z)-1-[4,4-dimethyl-2-(methylideneamino)-5-oxo-1-pyridin-2-ylpyrrol-3-yl]prop-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 146323804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).