N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide

C28H28F4N6O4 — CID 169287041

About N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide

N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 169287041) has the molecular formula C28H28F4N6O4 and a molecular weight of 588.56 g/mol. Its IUPAC name is N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 169287041
• Molecular Formula: C28H28F4N6O4
• Molecular Weight: 588.56 g/mol
• Exact Mass: 588.21
• IUPAC Name: N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccc(F)c(C(F)(F)F)c3)ncn2)c(OC)cc1N1CCOCC1
• InChI: InChI=1S/C28H28F4N6O4/c1-3-27(39)36-20-13-21(24(40-2)14-23(20)37-7-10-41-11-8-37)35-25-15-26(34-16-33-25)38-22(6-9-42-38)17-4-5-19(29)18(12-17)28(30,31)32/h3-5,12-16,22H,1,6-11H2,2H3,(H,36,39)(H,33,34,35)
• InChIKey: ASJVZONDNRTFGE-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide (CID 169287041) is N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccc(F)c(C(F)(F)F)c3)ncn2)c(OC)cc1N1CCOCC1.

What is the InChIKey of N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

The InChIKey is ASJVZONDNRTFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O4/c1-3-27(39)36-20-13-21(24(40-2)14-23(20)37-7-10-41-11-8-37)35-25-15-26(34-16-33-25)38-22(6-9-42-38)17-4-5-19(29)18(12-17)28(30,31)32/h3-5,12-16,22H,1,6-11H2,2H3,(H,36,39)(H,33,34,35).

What are the key properties of N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 588.56 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 169287041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).