(1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C28H18Cl2F3N3O3 — CID 98715082

About (1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 98715082) has the molecular formula C28H18Cl2F3N3O3 and a molecular weight of 572.37 g/mol. Its IUPAC name is (1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: (1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 98715082
• Molecular Formula: C28H18Cl2F3N3O3
• Molecular Weight: 572.37 g/mol
• Exact Mass: 571.07
• IUPAC Name: (1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C28H18Cl2F3N3O3/c29-16-8-9-19(30)20(13-16)36-26(38)21-22(27(36)39)24(35-11-10-14-4-1-2-7-18(14)23(21)35)25(37)34-17-6-3-5-15(12-17)28(31,32)33/h1-13,21-24H,(H,34,37)/t21-,22-,23-,24+/m1/s1
• InChIKey: GYCBCDBJLGBZEQ-YCAMKHIRSA-N
• XLogP: 6.17
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.37
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The IUPAC name of (1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 98715082) is (1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

What is the SMILES notation for (1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The canonical SMILES for (1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12.

What is the InChIKey of (1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is GYCBCDBJLGBZEQ-YCAMKHIRSA-N. The full InChI is InChI=1S/C28H18Cl2F3N3O3/c29-16-8-9-19(30)20(13-16)36-26(38)21-22(27(36)39)24(35-11-10-14-4-1-2-7-18(14)23(21)35)25(37)34-17-6-3-5-15(12-17)28(31,32)33/h1-13,21-24H,(H,34,37)/t21-,22-,23-,24+/m1/s1.

What are the key properties of (1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

(1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 572.37 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 98715082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).