4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide

C27H23F4N3O5 — CID 154645415

About 4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide

4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide (PubChem CID 154645415) has the molecular formula C27H23F4N3O5 and a molecular weight of 548.51 g/mol. Its IUPAC name is 4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
• PubChem CID: 154645415
• Molecular Formula: C27H23F4N3O5
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.18
• IUPAC Name: 4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
• SMILES: [2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1cc(C2=CCCCC2)cc(F)c1C(=O)Nc1ccnc(C(N)=O)c1
• InChI: InChI=1S/C27H23F4N3O5/c1-37-22-14-18(39-27(29,30)31)7-8-21(22)38-23-12-16(15-5-3-2-4-6-15)11-19(28)24(23)26(36)34-17-9-10-33-20(13-17)25(32)35/h5,7-14H,2-4,6H2,1H3,(H2,32,35)(H,33,34,36)/i1D3
• InChIKey: XVDSYBPISZZZOV-FIBGUPNXSA-N
• XLogP: 6.23
• TPSA: 112.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?

The IUPAC name of 4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide (CID 154645415) is 4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide is [2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1cc(C2=CCCCC2)cc(F)c1C(=O)Nc1ccnc(C(N)=O)c1.

What is the InChIKey of 4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?

The InChIKey is XVDSYBPISZZZOV-FIBGUPNXSA-N. The full InChI is InChI=1S/C27H23F4N3O5/c1-37-22-14-18(39-27(29,30)31)7-8-21(22)38-23-12-16(15-5-3-2-4-6-15)11-19(28)24(23)26(36)34-17-9-10-33-20(13-17)25(32)35/h5,7-14H,2-4,6H2,1H3,(H2,32,35)(H,33,34,36)/i1D3.

What are the key properties of 4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?

4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide has a molecular weight of 548.51 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(cyclohexen-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 154645415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).