methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate

C119H125F8N13O12 — CID 160904212

About methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate

methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate (PubChem CID 160904212) has the molecular formula C119H125F8N13O12 and a molecular weight of 2081.37 g/mol. Its IUPAC name is methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate
• PubChem CID: 160904212
• Molecular Formula: C119H125F8N13O12
• Molecular Weight: 2081.37 g/mol
• Exact Mass: 2079.94
• IUPAC Name: methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate
• SMILES: COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C(C)c2ccc(N3CCC(N4CCCCC4)CC3)cc2)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)Cc2ccc(N3CCC(N4CCCCC4)CC3)cc2)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)Cc2ccc3c(n2)NCCC3)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)NCCc2ccc(C3=NCCN3)cc2)c(F)c1
• InChI: InChI=1S/C34H39F2N3O3.C33H37F2N3O3.C27H26F2N4O3.C25H23F2N3O3/c1-23(24-11-13-27(14-12-24)39-19-15-28(16-20-39)38-17-4-3-5-18-38)33(40)37-22-26-10-9-25(21-31(26)36)29-7-6-8-30(35)32(29)34(41)42-2;1-41-33(40)32-28(6-5-7-29(32)34)24-10-11-25(30(35)21-24)22-36-31(39)20-23-8-12-26(13-9-23)38-18-14-27(15-19-38)37-16-3-2-4-17-37;1-36-26(34)24-21(3-2-4-22(24)28)19-9-10-20(23(29)15-19)16-33-27(35)32-12-11-17-5-7-18(8-6-17)25-30-13-14-31-25;1-33-25(32)23-19(5-2-6-20(23)26)16-7-8-17(21(27)12-16)14-29-22(31)13-18-10-9-15-4-3-11-28-24(15)30-18/h6-14,21,23,28H,3-5,15-20,22H2,1-2H3,(H,37,40);5-13,21,27H,2-4,14-20,22H2,1H3,(H,36,39);2-10,15H,11-14,16H2,1H3,(H,30,31)(H2,32,33,35);2,5-10,12H,3-4,11,13-14H2,1H3,(H,28,30)(H,29,31)
• InChIKey: SPXHOGNPDJBTHE-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 295.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2081.37
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate?

The IUPAC name of methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate (CID 160904212) is methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate.

What is the SMILES notation for methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate?

The canonical SMILES for methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C(C)c2ccc(N3CCC(N4CCCCC4)CC3)cc2)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)Cc2ccc(N3CCC(N4CCCCC4)CC3)cc2)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)Cc2ccc3c(n2)NCCC3)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)NCCc2ccc(C3=NCCN3)cc2)c(F)c1.

What is the InChIKey of methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate?

The InChIKey is SPXHOGNPDJBTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N3O3.C33H37F2N3O3.C27H26F2N4O3.C25H23F2N3O3/c1-23(24-11-13-27(14-12-24)39-19-15-28(16-20-39)38-17-4-3-5-18-38)33(40)37-22-26-10-9-25(21-31(26)36)29-7-6-8-30(35)32(29)34(41)42-2;1-41-33(40)32-28(6-5-7-29(32)34)24-10-11-25(30(35)21-24)22-36-31(39)20-23-8-12-26(13-9-23)38-18-14-27(15-19-38)37-16-3-2-4-17-37;1-36-26(34)24-21(3-2-4-22(24)28)19-9-10-20(23(29)15-19)16-33-27(35)32-12-11-17-5-7-18(8-6-17)25-30-13-14-31-25;1-33-25(32)23-19(5-2-6-20(23)26)16-7-8-17(21(27)12-16)14-29-22(31)13-18-10-9-15-4-3-11-28-24(15)30-18/h6-14,21,23,28H,3-5,15-20,22H2,1-2H3,(H,37,40);5-13,21,27H,2-4,14-20,22H2,1H3,(H,36,39);2-10,15H,11-14,16H2,1H3,(H,30,31)(H2,32,33,35);2,5-10,12H,3-4,11,13-14H2,1H3,(H,28,30)(H,29,31).

What are the key properties of methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate?

methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate has a molecular weight of 2081.37 g/mol, XLogP of 19.87, 30 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoylamino]methyl]-3-fluorophenyl]-6-fluorobenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]acetyl]amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[2-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]propanoylamino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 160904212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).