(1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

C35H38F4N2O6 — CID 176870581

About (1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 176870581) has the molecular formula C35H38F4N2O6 and a molecular weight of 658.69 g/mol. Its IUPAC name is (1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 176870581
• Molecular Formula: C35H38F4N2O6
• Molecular Weight: 658.69 g/mol
• Exact Mass: 658.27
• IUPAC Name: (1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: COc1ccc(COCC2CC3(C2)OCCO3)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\C1CC1
• InChI: InChI=1S/C35H38F4N2O6/c1-44-29-9-4-20(17-45-18-21-15-34(16-21)46-10-11-47-34)13-26(29)32(42)41-31-24-7-6-23(25(24)12-19-2-3-19)30(31)33(43)40-22-5-8-28(36)27(14-22)35(37,38)39/h4-5,8-9,12-14,19,21,23-24,30-31H,2-3,6-7,10-11,15-18H2,1H3,(H,40,43)(H,41,42)/b25-12-/t23-,24+,30-,31+/m0/s1
• InChIKey: SQWOKELUIWCRLS-CLKBJHIDSA-N
• XLogP: 6.25
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.69
LogP ≤ 5	6.25
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 (1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 176870581) is (1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is COc1ccc(COCC2CC3(C2)OCCO3)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\C1CC1.

What is the InChIKey of (1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is SQWOKELUIWCRLS-CLKBJHIDSA-N. The full InChI is InChI=1S/C35H38F4N2O6/c1-44-29-9-4-20(17-45-18-21-15-34(16-21)46-10-11-47-34)13-26(29)32(42)41-31-24-7-6-23(25(24)12-19-2-3-19)30(31)33(43)40-22-5-8-28(36)27(14-22)35(37,38)39/h4-5,8-9,12-14,19,21,23-24,30-31H,2-3,6-7,10-11,15-18H2,1H3,(H,40,43)(H,41,42)/b25-12-/t23-,24+,30-,31+/m0/s1.

What are the key properties of (1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

(1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 658.69 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 176870581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).