(1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

C31H38F4N2O6S — CID 168782634

About (1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 168782634) has the molecular formula C31H38F4N2O6S and a molecular weight of 642.71 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 168782634
• Molecular Formula: C31H38F4N2O6S
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.24
• IUPAC Name: (1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: CCCCCCCCOc1cc(C(=O)N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)c(OC)cc1F
• InChI: InChI=1S/C31H38F4N2O6S/c1-3-4-5-6-7-8-14-43-26-17-23(25(42-2)18-24(26)32)29(38)37-28-20-13-12-19(15-20)27(28)30(39)36-21-10-9-11-22(16-21)44(40,41)31(33,34)35/h9-11,16-20,27-28H,3-8,12-15H2,1-2H3,(H,36,39)(H,37,38)/t19-,20+,27+,28-/m1/s1
• InChIKey: CTIHMTXRJARPHY-HFDGUFSPSA-N
• XLogP: 6.65
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 168782634) is (1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is CCCCCCCCOc1cc(C(=O)N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)c(OC)cc1F.

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

The InChIKey is CTIHMTXRJARPHY-HFDGUFSPSA-N. The full InChI is InChI=1S/C31H38F4N2O6S/c1-3-4-5-6-7-8-14-43-26-17-23(25(42-2)18-24(26)32)29(38)37-28-20-13-12-19(15-20)27(28)30(39)36-21-10-9-11-22(16-21)44(40,41)31(33,34)35/h9-11,16-20,27-28H,3-8,12-15H2,1-2H3,(H,36,39)(H,37,38)/t19-,20+,27+,28-/m1/s1.

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

(1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 642.71 g/mol, XLogP of 6.65, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 168782634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).