(1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C22H17BrF4N2O4S — CID 167398740

About (1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 167398740) has the molecular formula C22H17BrF4N2O4S and a molecular weight of 561.35 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 167398740
• Molecular Formula: C22H17BrF4N2O4S
• Molecular Weight: 561.35 g/mol
• Exact Mass: 560.00
• IUPAC Name: (1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: O=C(N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2)c1ccc(F)c(Br)c1
• InChI: InChI=1S/C22H17BrF4N2O4S/c23-16-9-13(6-7-17(16)24)20(30)29-19-12-5-4-11(8-12)18(19)21(31)28-14-2-1-3-15(10-14)34(32,33)22(25,26)27/h1-7,9-12,18-19H,8H2,(H,28,31)(H,29,30)/t11-,12+,18+,19-/m1/s1
• InChIKey: SZYGHQGJFNOSRR-XRHVCCBISA-N
• XLogP: 4.44
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.35
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 167398740) is (1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2)c1ccc(F)c(Br)c1.

What is the InChIKey of (1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is SZYGHQGJFNOSRR-XRHVCCBISA-N. The full InChI is InChI=1S/C22H17BrF4N2O4S/c23-16-9-13(6-7-17(16)24)20(30)29-19-12-5-4-11(8-12)18(19)21(31)28-14-2-1-3-15(10-14)34(32,33)22(25,26)27/h1-7,9-12,18-19H,8H2,(H,28,31)(H,29,30)/t11-,12+,18+,19-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 561.35 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 167398740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).