(1S,2S,3R,4R)-3-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C33H32F4N2O6S — CID 168782640

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

(1S,2S,3R,4R)-3-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 168782640) has the molecular formula C33H32F4N2O6S and a molecular weight of 660.69 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 168782640
• Molecular Formula: C33H32F4N2O6S
• Molecular Weight: 660.69 g/mol
• Exact Mass: 660.19
• IUPAC Name: (1S,2S,3R,4R)-3-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: COc1cc(F)c(OCc2cccc(C(C)C)c2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
• InChI: InChI=1S/C33H32F4N2O6S/c1-18(2)20-7-4-6-19(12-20)17-45-28-15-25(27(44-3)16-26(28)34)31(40)39-30-22-11-10-21(13-22)29(30)32(41)38-23-8-5-9-24(14-23)46(42,43)33(35,36)37/h4-12,14-16,18,21-22,29-30H,13,17H2,1-3H3,(H,38,41)(H,39,40)/t21-,22+,29+,30-/m1/s1
• InChIKey: CFKPMJXWGZFROQ-JRHZDIPLSA-N
• XLogP: 6.39
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.69
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R)-3-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 168782640) is (1S,2S,3R,4R)-3-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]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-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4R)-3-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cc(F)c(OCc2cccc(C(C)C)c2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2.

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

The InChIKey is CFKPMJXWGZFROQ-JRHZDIPLSA-N. The full InChI is InChI=1S/C33H32F4N2O6S/c1-18(2)20-7-4-6-19(12-20)17-45-28-15-25(27(44-3)16-26(28)34)31(40)39-30-22-11-10-21(13-22)29(30)32(41)38-23-8-5-9-24(14-23)46(42,43)33(35,36)37/h4-12,14-16,18,21-22,29-30H,13,17H2,1-3H3,(H,38,41)(H,39,40)/t21-,22+,29+,30-/m1/s1.

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

(1S,2S,3R,4R)-3-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 660.69 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 168782640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).