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

C24H22F3N3O2 — CID 59047055

IUPACethyl 4-[13-cyano-6-(trifluoromethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(C#N)cc3CCc3cc(C(F)(F)F)cnc32)CC1
InChIInChI=1S/C24H22F3N3O2/c1-2-32-23(31)30-9-7-16(8-10-30)21-20-6-3-15(13-28)11-17(20)4-5-18-12-19(24(25,26)27)14-29-22(18)21/h3,6,11-12,14H,2,4-5,7-10H2,1H3
InChIKeyDWUXQCSLWQXFDO-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.12
Rot. Bonds1

About ethyl 4-[13-cyano-6-(trifluoromethyl)-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-cyano-6-(trifluoromethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate (PubChem CID 59047055) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is ethyl 4-[13-cyano-6-(trifluoromethyl)-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 Nameethyl 4-[13-cyano-6-(trifluoromethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
PubChem CID59047055
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Nameethyl 4-[13-cyano-6-(trifluoromethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(C#N)cc3CCc3cc(C(F)(F)F)cnc32)CC1
InChIInChI=1S/C24H22F3N3O2/c1-2-32-23(31)30-9-7-16(8-10-30)21-20-6-3-15(13-28)11-17(20)4-5-18-12-19(24(25,26)27)14-29-22(18)21/h3,6,11-12,14H,2,4-5,7-10H2,1H3
InChIKeyDWUXQCSLWQXFDO-UHFFFAOYSA-N
XLogP5.12
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[13-cyano-6-(trifluoromethyl)-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-cyano-6-(trifluoromethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate (CID 59047055) is ethyl 4-[13-cyano-6-(trifluoromethyl)-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-cyano-6-(trifluoromethyl)-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-cyano-6-(trifluoromethyl)-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(C#N)cc3CCc3cc(C(F)(F)F)cnc32)CC1.
What is the InChIKey of ethyl 4-[13-cyano-6-(trifluoromethyl)-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 DWUXQCSLWQXFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c1-2-32-23(31)30-9-7-16(8-10-30)21-20-6-3-15(13-28)11-17(20)4-5-18-12-19(24(25,26)27)14-29-22(18)21/h3,6,11-12,14H,2,4-5,7-10H2,1H3.
What are the key properties of ethyl 4-[13-cyano-6-(trifluoromethyl)-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-cyano-6-(trifluoromethyl)-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 441.45 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[13-cyano-6-(trifluoromethyl)-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 59047055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).