5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline

C50H39F8N7O7 — CID 160978586

About 5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline

5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline (PubChem CID 160978586) has the molecular formula C50H39F8N7O7 and a molecular weight of 1001.89 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline
• PubChem CID: 160978586
• Molecular Formula: C50H39F8N7O7
• Molecular Weight: 1001.89 g/mol
• Exact Mass: 1001.28
• IUPAC Name: 5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline
• SMILES: C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CNC(=O)N5)cc3[C@@H]12.Nc1ccc(F)c(C(F)(F)F)c1.O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CNC(=O)N5)cc3[C@@H]12
• InChI: InChI=1S/C26H19F4N3O4.C17H15N3O3.C7H5F4N/c27-19-3-1-12(8-18(19)26(28,29)30)7-13(34)9-16-22-15-10-14(2-4-20(15)37-23(16)22)36-21-5-6-31-24-17(21)11-32-25(35)33-24;1-8-14-10-6-9(2-3-12(10)23-15(8)14)22-13-4-5-18-16-11(13)7-19-17(21)20-16;8-6-2-1-4(12)3-5(6)7(9,10)11/h1-6,8,10,16,22-23H,7,9,11H2,(H2,31,32,33,35);2-6,8,14-15H,7H2,1H3,(H2,18,19,20,21);1-3H,12H2/t16-,22-,23+;8-,14+,15+;/m00./s1
• InChIKey: SZFABGUIXDMUBK-WMGOKKHDSA-N
• XLogP: 10.77
• TPSA: 188.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.89
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline?

The IUPAC name of 5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline (CID 160978586) is 5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline.

What is the SMILES notation for 5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline?

The canonical SMILES for 5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline is C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CNC(=O)N5)cc3[C@@H]12.Nc1ccc(F)c(C(F)(F)F)c1.O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CNC(=O)N5)cc3[C@@H]12.

What is the InChIKey of 5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline?

The InChIKey is SZFABGUIXDMUBK-WMGOKKHDSA-N. The full InChI is InChI=1S/C26H19F4N3O4.C17H15N3O3.C7H5F4N/c27-19-3-1-12(8-18(19)26(28,29)30)7-13(34)9-16-22-15-10-14(2-4-20(15)37-23(16)22)36-21-5-6-31-24-17(21)11-32-25(35)33-24;1-8-14-10-6-9(2-3-12(10)23-15(8)14)22-13-4-5-18-16-11(13)7-19-17(21)20-16;8-6-2-1-4(12)3-5(6)7(9,10)11/h1-6,8,10,16,22-23H,7,9,11H2,(H2,31,32,33,35);2-6,8,14-15H,7H2,1H3,(H2,18,19,20,21);1-3H,12H2/t16-,22-,23+;8-,14+,15+;/m00./s1.

What are the key properties of 5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline?

5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline has a molecular weight of 1001.89 g/mol, XLogP of 10.77, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 160978586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).