4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

C32H21F3N2O3 — CID 1472523

About 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 1472523) has the molecular formula C32H21F3N2O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 1472523
• Molecular Formula: C32H21F3N2O3
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.15
• IUPAC Name: 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C32H21F3N2O3/c33-32(34,35)18-6-5-7-19(16-18)36-29(38)17-12-14-20(15-13-17)37-30(39)27-25-21-8-1-2-9-22(21)26(28(27)31(37)40)24-11-4-3-10-23(24)25/h1-16,25-28H,(H,36,38)/t25?,26?,27-,28-/m0/s1
• InChIKey: KTENEFKCYSUNKG-PAIGMYNKSA-N
• XLogP: 6.35
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 1472523) is 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1.

What is the InChIKey of 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is KTENEFKCYSUNKG-PAIGMYNKSA-N. The full InChI is InChI=1S/C32H21F3N2O3/c33-32(34,35)18-6-5-7-19(16-18)36-29(38)17-12-14-20(15-13-17)37-30(39)27-25-21-8-1-2-9-22(21)26(28(27)31(37)40)24-11-4-3-10-23(24)25/h1-16,25-28H,(H,36,38)/t25?,26?,27-,28-/m0/s1.

What are the key properties of 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?

4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 538.53 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 1472523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).