(1S,11S,12R,16S)-14-naphthalen-1-yl-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

C32H22F3N3O3 — CID 98380709

About (1S,11S,12R,16S)-14-naphthalen-1-yl-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,16S)-14-naphthalen-1-yl-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 98380709) has the molecular formula C32H22F3N3O3 and a molecular weight of 553.54 g/mol. Its IUPAC name is (1S,11S,12R,16S)-14-naphthalen-1-yl-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,16S)-14-naphthalen-1-yl-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: 98380709
• Molecular Formula: C32H22F3N3O3
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.16
• IUPAC Name: (1S,11S,12R,16S)-14-naphthalen-1-yl-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(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C32H22F3N3O3/c33-32(34,35)20-10-6-11-21(17-20)36-29(39)28-26-25(27-23-13-4-2-8-19(23)15-16-37(27)28)30(40)38(31(26)41)24-14-5-9-18-7-1-3-12-22(18)24/h1-17,25-28H,(H,36,39)/t25-,26+,27+,28-/m0/s1
• InChIKey: DPJKNKLGQZQEMQ-HFLBTKGNSA-N
• XLogP: 6.01
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	6.01
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,16S)-14-naphthalen-1-yl-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,16S)-14-naphthalen-1-yl-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 98380709) is (1S,11S,12R,16S)-14-naphthalen-1-yl-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,16S)-14-naphthalen-1-yl-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,16S)-14-naphthalen-1-yl-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(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12.

What is the InChIKey of (1S,11S,12R,16S)-14-naphthalen-1-yl-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 DPJKNKLGQZQEMQ-HFLBTKGNSA-N. The full InChI is InChI=1S/C32H22F3N3O3/c33-32(34,35)20-10-6-11-21(17-20)36-29(39)28-26-25(27-23-13-4-2-8-19(23)15-16-37(27)28)30(40)38(31(26)41)24-14-5-9-18-7-1-3-12-22(18)24/h1-17,25-28H,(H,36,39)/t25-,26+,27+,28-/m0/s1.

What are the key properties of (1S,11S,12R,16S)-14-naphthalen-1-yl-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,16S)-14-naphthalen-1-yl-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 553.54 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16S)-14-naphthalen-1-yl-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 98380709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).