benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate

C47H46F3N7O5 — CID 77432840

About benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate

benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate (PubChem CID 77432840) has the molecular formula C47H46F3N7O5 and a molecular weight of 845.92 g/mol. Its IUPAC name is benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate
• PubChem CID: 77432840
• Molecular Formula: C47H46F3N7O5
• Molecular Weight: 845.92 g/mol
• Exact Mass: 845.35
• IUPAC Name: benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate
• SMILES: CN(C)C(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4nc(C5COC6(CCOC6)N5C(=O)OCc5ccccc5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C47H46F3N7O5/c1-55(2)40(35-12-7-4-8-13-35)44(58)56-24-9-14-37(56)42-51-26-36(52-42)33-19-15-31(16-20-33)32-17-21-34(22-18-32)39-41(47(48,49)50)54-43(53-39)38-28-62-46(23-25-60-29-46)57(38)45(59)61-27-30-10-5-3-6-11-30/h3-8,10-13,15-22,26,37-38,40H,9,14,23-25,27-29H2,1-2H3,(H,51,52)(H,53,54)
• InChIKey: QYBOYYXMUHLIFO-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.92
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate?

The IUPAC name of benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate (CID 77432840) is benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate.

What is the SMILES notation for benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate?

The canonical SMILES for benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate is CN(C)C(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4nc(C5COC6(CCOC6)N5C(=O)OCc5ccccc5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate?

The InChIKey is QYBOYYXMUHLIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F3N7O5/c1-55(2)40(35-12-7-4-8-13-35)44(58)56-24-9-14-37(56)42-51-26-36(52-42)33-19-15-31(16-20-33)32-17-21-34(22-18-32)39-41(47(48,49)50)54-43(53-39)38-28-62-46(23-25-60-29-46)57(38)45(59)61-27-30-10-5-3-6-11-30/h3-8,10-13,15-22,26,37-38,40H,9,14,23-25,27-29H2,1-2H3,(H,51,52)(H,53,54).

What are the key properties of benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate?

benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate has a molecular weight of 845.92 g/mol, XLogP of 8.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[4-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate is sourced from PubChem (CID 77432840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).