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

C36H44F4N8O3 — CID 169287039

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

N-[5-[[6-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 169287039) has the molecular formula C36H44F4N8O3 and a molecular weight of 712.79 g/mol. Its IUPAC name is N-[5-[[6-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 169287039
• Molecular Formula: C36H44F4N8O3
• Molecular Weight: 712.79 g/mol
• Exact Mass: 712.35
• IUPAC Name: N-[5-[[6-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(C(F)(F)F)c3F)ncn2)c(OC)cc1N1CCC(N2CCN(C(C)C)CC2)CC1
• InChI: InChI=1S/C36H44F4N8O3/c1-5-34(49)44-27-19-28(31(50-4)20-30(27)47-12-9-24(10-13-47)46-16-14-45(15-17-46)23(2)3)43-32-21-33(42-22-41-32)48-29(11-18-51-48)25-7-6-8-26(35(25)37)36(38,39)40/h5-8,19-24,29H,1,9-18H2,2-4H3,(H,44,49)(H,41,42,43)
• InChIKey: PILNGZXAWQMORP-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.79
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 169287039) is N-[5-[[6-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(C(F)(F)F)c3F)ncn2)c(OC)cc1N1CCC(N2CCN(C(C)C)CC2)CC1.

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

The InChIKey is PILNGZXAWQMORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F4N8O3/c1-5-34(49)44-27-19-28(31(50-4)20-30(27)47-12-9-24(10-13-47)46-16-14-45(15-17-46)23(2)3)43-32-21-33(42-22-41-32)48-29(11-18-51-48)25-7-6-8-26(35(25)37)36(38,39)40/h5-8,19-24,29H,1,9-18H2,2-4H3,(H,44,49)(H,41,42,43).

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

N-[5-[[6-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 712.79 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 169287039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).