tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid

C101H123F18N15O10 — CID 159306294

About tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid

tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 159306294) has the molecular formula C101H123F18N15O10 and a molecular weight of 2049.15 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid
• PubChem CID: 159306294
• Molecular Formula: C101H123F18N15O10
• Molecular Weight: 2049.15 g/mol
• Exact Mass: 2047.93
• IUPAC Name: tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid
• SMILES: CC(C)(C)N1C[C@@H](c2ccc(F)cc2F)[C@](F)(C(=O)O)C1.CN(CCCC(=O)O)c1cc(C(F)(F)F)ccc1Cn1ccnc1NC(=O)[C@]1(F)CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.CN(CCCC(=O)OC(C)(C)C)c1cc(C(F)(F)F)ccc1Cn1ccnc1N.CN(CCCC(=O)OC(C)(C)C)c1cc(C(F)(F)F)ccc1Cn1ccnc1NC(=O)[C@]1(F)CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
• InChI: InChI=1S/C35H43F6N5O3.C31H35F6N5O3.C20H27F3N4O2.C15H18F3NO2/c1-32(2,3)46-20-26(25-13-12-24(36)18-27(25)37)34(38,21-46)30(48)43-31-42-14-16-45(31)19-22-10-11-23(35(39,40)41)17-28(22)44(7)15-8-9-29(47)49-33(4,5)6;1-29(2,3)42-17-23(22-10-9-21(32)15-24(22)33)30(34,18-42)27(45)39-28-38-11-13-41(28)16-19-7-8-20(31(35,36)37)14-25(19)40(4)12-5-6-26(43)44;1-19(2,3)29-17(28)6-5-10-26(4)16-12-15(20(21,22)23)8-7-14(16)13-27-11-9-25-18(27)24;1-14(2,3)19-7-11(15(18,8-19)13(20)21)10-5-4-9(16)6-12(10)17/h10-14,16-18,26H,8-9,15,19-21H2,1-7H3,(H,42,43,48);7-11,13-15,23H,5-6,12,16-18H2,1-4H3,(H,43,44)(H,38,39,45);7-9,11-12H,5-6,10,13H2,1-4H3,(H2,24,25);4-6,11H,7-8H2,1-3H3,(H,20,21)/t26-,34-;23-,30-;;11-,15-/m00.0/s1
• InChIKey: LBYPAHBQWCDBFY-HUIIKPMZSA-N
• XLogP: 20.45
• TPSA: 284.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2049.15
LogP ≤ 5	20.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid?

The IUPAC name of tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 159306294) is tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid.

What is the SMILES notation for tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid?

The canonical SMILES for tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid is CC(C)(C)N1C[C@@H](c2ccc(F)cc2F)[C@](F)(C(=O)O)C1.CN(CCCC(=O)O)c1cc(C(F)(F)F)ccc1Cn1ccnc1NC(=O)[C@]1(F)CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.CN(CCCC(=O)OC(C)(C)C)c1cc(C(F)(F)F)ccc1Cn1ccnc1N.CN(CCCC(=O)OC(C)(C)C)c1cc(C(F)(F)F)ccc1Cn1ccnc1NC(=O)[C@]1(F)CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.

What is the InChIKey of tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid?

The InChIKey is LBYPAHBQWCDBFY-HUIIKPMZSA-N. The full InChI is InChI=1S/C35H43F6N5O3.C31H35F6N5O3.C20H27F3N4O2.C15H18F3NO2/c1-32(2,3)46-20-26(25-13-12-24(36)18-27(25)37)34(38,21-46)30(48)43-31-42-14-16-45(31)19-22-10-11-23(35(39,40)41)17-28(22)44(7)15-8-9-29(47)49-33(4,5)6;1-29(2,3)42-17-23(22-10-9-21(32)15-24(22)33)30(34,18-42)27(45)39-28-38-11-13-41(28)16-19-7-8-20(31(35,36)37)14-25(19)40(4)12-5-6-26(43)44;1-19(2,3)29-17(28)6-5-10-26(4)16-12-15(20(21,22)23)8-7-14(16)13-27-11-9-25-18(27)24;1-14(2,3)19-7-11(15(18,8-19)13(20)21)10-5-4-9(16)6-12(10)17/h10-14,16-18,26H,8-9,15,19-21H2,1-7H3,(H,42,43,48);7-11,13-15,23H,5-6,12,16-18H2,1-4H3,(H,43,44)(H,38,39,45);7-9,11-12H,5-6,10,13H2,1-4H3,(H2,24,25);4-6,11H,7-8H2,1-3H3,(H,20,21)/t26-,34-;23-,30-;;11-,15-/m00.0/s1.

What are the key properties of tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid?

tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 2049.15 g/mol, XLogP of 20.45, 29 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(2-aminoimidazol-1-yl)methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;tert-butyl 4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoate;4-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]butanoic acid;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159306294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).