bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide

C84H113Cl3F4I2N8O6 — CID 159834147

IUPACbis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide
SMILESCC(C)(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1.CCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2.CCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2.CCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.I.I
InChIInChI=1S/C33H42ClF2N3O2.2C18H25ClN2O.C15H19F2NO2.2HI/c1-6-31(37-19(2)40)27-15-21(34)7-11-25(27)20-13-23-9-10-24(14-20)39(23)32(41)29-18-38(33(3,4)5)17-28(29)26-12-8-22(35)16-30(26)36;2*1-3-18(20-11(2)22)17-10-13(19)4-7-16(17)12-8-14-5-6-15(9-12)21-14;1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17;;/h7-8,11-12,15-16,20,23-24,28-29,31H,6,9-10,13-14,17-18H2,1-5H3,(H,37,40);2*4,7,10,12,14-15,18,21H,3,5-6,8-9H2,1-2H3,(H,20,22);4-6,11-12H,7-8H2,1-3H3,(H,19,20);2*1H/t20?,23?,24?,28-,29+,31?;;;11-,12+;;/m0..0../s1
InChIKeyVAUYBYFLRDXAGB-HSEBDLRLSA-N
MW1767.04 g/mol
LogP18.91
Rot. Bonds16

About bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide

bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide (PubChem CID 159834147) has the molecular formula C84H113Cl3F4I2N8O6 and a molecular weight of 1767.04 g/mol. Its IUPAC name is bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide.

Molecular Properties

Compound Namebis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide
PubChem CID159834147
Molecular FormulaC84H113Cl3F4I2N8O6
Molecular Weight1767.04 g/mol
Exact Mass1764.59
IUPAC Namebis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide
SMILESCC(C)(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1.CCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2.CCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2.CCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.I.I
InChIInChI=1S/C33H42ClF2N3O2.2C18H25ClN2O.C15H19F2NO2.2HI/c1-6-31(37-19(2)40)27-15-21(34)7-11-25(27)20-13-23-9-10-24(14-20)39(23)32(41)29-18-38(33(3,4)5)17-28(29)26-12-8-22(35)16-30(26)36;2*1-3-18(20-11(2)22)17-10-13(19)4-7-16(17)12-8-14-5-6-15(9-12)21-14;1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17;;/h7-8,11-12,15-16,20,23-24,28-29,31H,6,9-10,13-14,17-18H2,1-5H3,(H,37,40);2*4,7,10,12,14-15,18,21H,3,5-6,8-9H2,1-2H3,(H,20,22);4-6,11-12H,7-8H2,1-3H3,(H,19,20);2*1H/t20?,23?,24?,28-,29+,31?;;;11-,12+;;/m0..0../s1
InChIKeyVAUYBYFLRDXAGB-HSEBDLRLSA-N
XLogP18.91
TPSA175.45 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001767.04
LogP ≤ 518.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide?
The IUPAC name of bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide (CID 159834147) is bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide.
What is the SMILES notation for bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide?
The canonical SMILES for bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide is CC(C)(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1.CCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2.CCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2.CCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.I.I.
What is the InChIKey of bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide?
The InChIKey is VAUYBYFLRDXAGB-HSEBDLRLSA-N. The full InChI is InChI=1S/C33H42ClF2N3O2.2C18H25ClN2O.C15H19F2NO2.2HI/c1-6-31(37-19(2)40)27-15-21(34)7-11-25(27)20-13-23-9-10-24(14-20)39(23)32(41)29-18-38(33(3,4)5)17-28(29)26-12-8-22(35)16-30(26)36;2*1-3-18(20-11(2)22)17-10-13(19)4-7-16(17)12-8-14-5-6-15(9-12)21-14;1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17;;/h7-8,11-12,15-16,20,23-24,28-29,31H,6,9-10,13-14,17-18H2,1-5H3,(H,37,40);2*4,7,10,12,14-15,18,21H,3,5-6,8-9H2,1-2H3,(H,20,22);4-6,11-12H,7-8H2,1-3H3,(H,19,20);2*1H/t20?,23?,24?,28-,29+,31?;;;11-,12+;;/m0..0../s1.
What are the key properties of bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide?
bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide has a molecular weight of 1767.04 g/mol, XLogP of 18.91, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[1-[2-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorophenyl]propyl]acetamide);N-[1-[2-[8-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;dihydroiodide is sourced from PubChem (CID 159834147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).