1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone

C40H46ClF3N2O5 — CID 3600319

About 1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 3600319) has the molecular formula C40H46ClF3N2O5 and a molecular weight of 727.26 g/mol. Its IUPAC name is 1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 3600319
• Molecular Formula: C40H46ClF3N2O5
• Molecular Weight: 727.26 g/mol
• Exact Mass: 726.30
• IUPAC Name: 1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)CC1
• InChI: InChI=1S/C40H46ClF3N2O5/c1-25-5-4-15-38(3)33(14-16-39(38,50)24-45-17-19-46(20-18-45)26(2)47)30-10-7-27(21-29(48)9-6-25)22-31(30)37(49)36-13-12-35(51-36)32-23-28(40(42,43)44)8-11-34(32)41/h5,7-8,10-13,22-23,29,33,48,50H,4,6,9,14-21,24H2,1-3H3
• InChIKey: YKGZSGIDWXHGAA-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.26
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone (CID 3600319) is 1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)CC1.

What is the InChIKey of 1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone?

The InChIKey is YKGZSGIDWXHGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClF3N2O5/c1-25-5-4-15-38(3)33(14-16-39(38,50)24-45-17-19-46(20-18-45)26(2)47)30-10-7-27(21-29(48)9-6-25)22-31(30)37(49)36-13-12-35(51-36)32-23-28(40(42,43)44)8-11-34(32)41/h5,7-8,10-13,22-23,29,33,48,50H,4,6,9,14-21,24H2,1-3H3.

What are the key properties of 1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone?

1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 727.26 g/mol, XLogP of 8.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3600319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).