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

C31H28F4N2O5S — CID 167398392

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

(1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 167398392) has the molecular formula C31H28F4N2O5S and a molecular weight of 616.63 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 167398392
• Molecular Formula: C31H28F4N2O5S
• Molecular Weight: 616.63 g/mol
• Exact Mass: 616.17
• IUPAC Name: (1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: CCc1ccc(-c2cc(C(=O)N[C@H]3[C@@H](C(=O)Nc4cccc(S(=O)(=O)C(F)(F)F)c4)[C@@H]4C=C[C@H]3C4)c(OC)cc2F)cc1
• InChI: InChI=1S/C31H28F4N2O5S/c1-3-17-7-9-18(10-8-17)23-15-24(26(42-2)16-25(23)32)29(38)37-28-20-12-11-19(13-20)27(28)30(39)36-21-5-4-6-22(14-21)43(40,41)31(33,34)35/h4-12,14-16,19-20,27-28H,3,13H2,1-2H3,(H,36,39)(H,37,38)/t19-,20+,27+,28-/m1/s1
• InChIKey: SXLQMUQIHJYUNJ-HFDGUFSPSA-N
• XLogP: 5.92
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 167398392) is (1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]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-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCc1ccc(-c2cc(C(=O)N[C@H]3[C@@H](C(=O)Nc4cccc(S(=O)(=O)C(F)(F)F)c4)[C@@H]4C=C[C@H]3C4)c(OC)cc2F)cc1.

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

The InChIKey is SXLQMUQIHJYUNJ-HFDGUFSPSA-N. The full InChI is InChI=1S/C31H28F4N2O5S/c1-3-17-7-9-18(10-8-17)23-15-24(26(42-2)16-25(23)32)29(38)37-28-20-12-11-19(13-20)27(28)30(39)36-21-5-4-6-22(14-21)43(40,41)31(33,34)35/h4-12,14-16,19-20,27-28H,3,13H2,1-2H3,(H,36,39)(H,37,38)/t19-,20+,27+,28-/m1/s1.

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

(1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 616.63 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 167398392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).