(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

C19H16Br2ClF3N2O3 — CID 124715880

About (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (PubChem CID 124715880) has the molecular formula C19H16Br2ClF3N2O3 and a molecular weight of 572.60 g/mol. Its IUPAC name is (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
• PubChem CID: 124715880
• Molecular Formula: C19H16Br2ClF3N2O3
• Molecular Weight: 572.60 g/mol
• Exact Mass: 569.92
• IUPAC Name: (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
• SMILES: C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@H]2C1=O
• InChI: InChI=1S/C19H16Br2ClF3N2O3/c1-6(16(28)26-11-4-7(19(23,24)25)2-3-10(11)22)27-17(29)12-8-5-9(13(12)18(27)30)15(21)14(8)20/h2-4,6,8-9,12-15H,5H2,1H3,(H,26,28)/t6-,8-,9-,12-,13-,14-,15+/m1/s1
• InChIKey: PYCGDVYMTKSUMD-UGLNPXEGSA-N
• XLogP: 4.46
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?

The IUPAC name of (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (CID 124715880) is (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.

What is the SMILES notation for (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?

The canonical SMILES for (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@H]2C1=O.

What is the InChIKey of (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?

The InChIKey is PYCGDVYMTKSUMD-UGLNPXEGSA-N. The full InChI is InChI=1S/C19H16Br2ClF3N2O3/c1-6(16(28)26-11-4-7(19(23,24)25)2-3-10(11)22)27-17(29)12-8-5-9(13(12)18(27)30)15(21)14(8)20/h2-4,6,8-9,12-15H,5H2,1H3,(H,26,28)/t6-,8-,9-,12-,13-,14-,15+/m1/s1.

What are the key properties of (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?

(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide has a molecular weight of 572.60 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is sourced from PubChem (CID 124715880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).