ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate

C28H26F3N3O2 — CID 163268228

About ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate

ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate (PubChem CID 163268228) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
• PubChem CID: 163268228
• Molecular Formula: C28H26F3N3O2
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.20
• IUPAC Name: ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(=C2c3ccc(-c4cc(C(F)(F)F)ccn4)cc3CCc3cccnc32)CC1
• InChI: InChI=1S/C28H26F3N3O2/c1-2-36-27(35)34-14-10-18(11-15-34)25-23-8-7-21(24-17-22(9-13-32-24)28(29,30)31)16-20(23)6-5-19-4-3-12-33-26(19)25/h3-4,7-9,12-13,16-17H,2,5-6,10-11,14-15H2,1H3
• InChIKey: XZPGNIGWBDUMLM-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 55.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate (CID 163268228) is ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccc(-c4cc(C(F)(F)F)ccn4)cc3CCc3cccnc32)CC1.

What is the InChIKey of ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate?

The InChIKey is XZPGNIGWBDUMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2/c1-2-36-27(35)34-14-10-18(11-15-34)25-23-8-7-21(24-17-22(9-13-32-24)28(29,30)31)16-20(23)6-5-19-4-3-12-33-26(19)25/h3-4,7-9,12-13,16-17H,2,5-6,10-11,14-15H2,1H3.

What are the key properties of ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate?

ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate has a molecular weight of 493.53 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[13-[4-(trifluoromethyl)-2-pyridinyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate is sourced from PubChem (CID 163268228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).