2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C57H63ClF2N6O7 — CID 178174683

About 2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178174683) has the molecular formula C57H63ClF2N6O7 and a molecular weight of 1017.61 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178174683
• Molecular Formula: C57H63ClF2N6O7
• Molecular Weight: 1017.61 g/mol
• Exact Mass: 1016.44
• IUPAC Name: 2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• SMILES: CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)OC1(CNC1CCC(C(=O)N2CCC(CN3CCC(c4ccc5cc(N6CCC(=O)NC6=O)ccc5c4)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C57H63ClF2N6O7/c1-34-49-47(31-45(59)52(58)51(49)50-44(54(61)69)15-16-46(53(50)60)72-28-27-67)73-57(34,41-5-3-2-4-6-41)33-62-42-12-9-37(10-13-42)55(70)65-24-17-35(18-25-65)32-64-22-19-36(20-23-64)38-7-8-40-30-43(14-11-39(40)29-38)66-26-21-48(68)63-56(66)71/h2-8,11,14-16,29-31,34-37,42,62,67H,9-10,12-13,17-28,32-33H2,1H3,(H2,61,69)(H,63,68,71)
• InChIKey: FIQFXVZWXWRUEZ-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 166.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.61
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The IUPAC name of 2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174683) is 2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

What is the SMILES notation for 2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The canonical SMILES for 2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)OC1(CNC1CCC(C(=O)N2CCC(CN3CCC(c4ccc5cc(N6CCC(=O)NC6=O)ccc5c4)CC3)CC2)CC1)c1ccccc1.

What is the InChIKey of 2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The InChIKey is FIQFXVZWXWRUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63ClF2N6O7/c1-34-49-47(31-45(59)52(58)51(49)50-44(54(61)69)15-16-46(53(50)60)72-28-27-67)73-57(34,41-5-3-2-4-6-41)33-62-42-12-9-37(10-13-42)55(70)65-24-17-35(18-25-65)32-64-22-19-36(20-23-64)38-7-8-40-30-43(14-11-39(40)29-38)66-26-21-48(68)63-56(66)71/h2-8,11,14-16,29-31,34-37,42,62,67H,9-10,12-13,17-28,32-33H2,1H3,(H2,61,69)(H,63,68,71).

What are the key properties of 2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1017.61 g/mol, XLogP of 9.01, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178174683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).