4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid

C76H80F12N10O11 — CID 167670526

About 4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid

4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 167670526) has the molecular formula C76H80F12N10O11 and a molecular weight of 1537.51 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid
• PubChem CID: 167670526
• Molecular Formula: C76H80F12N10O11
• Molecular Weight: 1537.51 g/mol
• Exact Mass: 1536.58
• IUPAC Name: 4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid
• SMILES: CF.CF.CN(C)c1ccc(CCN)cc1.CN(C)c1ccc(CCNC(=O)c2ccccc2C(=O)N2CC[C@@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1.FC(F)(F)c1ccc(O[C@@H]2CCNC2)nc1.O=C(O)c1ccccc1C(=O)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1.O=C1OC(=O)c2cc(F)ccc21
• InChI: InChI=1S/C28H29F3N4O3.C18H15F3N2O4.C10H11F3N2O.C10H16N2.C8H3FO3.2CH3F/c1-34(2)21-10-7-19(8-11-21)13-15-32-26(36)23-5-3-4-6-24(23)27(37)35-16-14-22(18-35)38-25-12-9-20(17-33-25)28(29,30)31;19-18(20,21)11-5-6-15(22-9-11)27-12-7-8-23(10-12)16(24)13-3-1-2-4-14(13)17(25)26;11-10(12,13)7-1-2-9(15-5-7)16-8-3-4-14-6-8;1-12(2)10-5-3-9(4-6-10)7-8-11;9-4-1-2-5-6(3-4)8(11)12-7(5)10;2*1-2/h3-12,17,22H,13-16,18H2,1-2H3,(H,32,36);1-6,9,12H,7-8,10H2,(H,25,26);1-2,5,8,14H,3-4,6H2;3-6H,7-8,11H2,1-2H3;1-3H;2*1H3/t22-;12-;8-;;;;/m111..../s1
• InChIKey: UAQUNZCCSMGEFW-MQZQRKLSSA-N
• XLogP: 12.93
• TPSA: 261.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1537.51
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid?

The IUPAC name of 4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid (CID 167670526) is 4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid.

What is the SMILES notation for 4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid?

The canonical SMILES for 4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid is CF.CF.CN(C)c1ccc(CCN)cc1.CN(C)c1ccc(CCNC(=O)c2ccccc2C(=O)N2CC[C@@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1.FC(F)(F)c1ccc(O[C@@H]2CCNC2)nc1.O=C(O)c1ccccc1C(=O)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1.O=C1OC(=O)c2cc(F)ccc21.

What is the InChIKey of 4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid?

The InChIKey is UAQUNZCCSMGEFW-MQZQRKLSSA-N. The full InChI is InChI=1S/C28H29F3N4O3.C18H15F3N2O4.C10H11F3N2O.C10H16N2.C8H3FO3.2CH3F/c1-34(2)21-10-7-19(8-11-21)13-15-32-26(36)23-5-3-4-6-24(23)27(37)35-16-14-22(18-35)38-25-12-9-20(17-33-25)28(29,30)31;19-18(20,21)11-5-6-15(22-9-11)27-12-7-8-23(10-12)16(24)13-3-1-2-4-14(13)17(25)26;11-10(12,13)7-1-2-9(15-5-7)16-8-3-4-14-6-8;1-12(2)10-5-3-9(4-6-10)7-8-11;9-4-1-2-5-6(3-4)8(11)12-7(5)10;2*1-2/h3-12,17,22H,13-16,18H2,1-2H3,(H,32,36);1-6,9,12H,7-8,10H2,(H,25,26);1-2,5,8,14H,3-4,6H2;3-6H,7-8,11H2,1-2H3;1-3H;2*1H3/t22-;12-;8-;;;;/m111..../s1.

What are the key properties of 4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid?

4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 1537.51 g/mol, XLogP of 12.93, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethyl)-N,N-dimethylaniline;N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzamide;5-fluoro-2-benzofuran-1,3-dione;fluoromethane;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 167670526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).