N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide

C24H21F4N5O2 — CID 118361535

About N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide

N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361535) has the molecular formula C24H21F4N5O2 and a molecular weight of 487.46 g/mol. Its IUPAC name is N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 118361535
• Molecular Formula: C24H21F4N5O2
• Molecular Weight: 487.46 g/mol
• Exact Mass: 487.16
• IUPAC Name: N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2C(F)(F)F)ccc1F
• InChI: InChI=1S/C24H21F4N5O2/c1-2-21(34)31-20-12-15(6-7-19(20)25)22-18(24(26,27)28)14-29-23(32-22)30-16-4-3-5-17(13-16)33-8-10-35-11-9-33/h2-7,12-14H,1,8-11H2,(H,31,34)(H,29,30,32)
• InChIKey: DVYCICXZVMYZHL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361535) is N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2C(F)(F)F)ccc1F.

What is the InChIKey of N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide?

The InChIKey is DVYCICXZVMYZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O2/c1-2-21(34)31-20-12-15(6-7-19(20)25)22-18(24(26,27)28)14-29-23(32-22)30-16-4-3-5-17(13-16)33-8-10-35-11-9-33/h2-7,12-14H,1,8-11H2,(H,31,34)(H,29,30,32).

What are the key properties of N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide?

N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 487.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).