2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C53H60ClF2N9O6 — CID 178175702

About 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178175702) has the molecular formula C53H60ClF2N9O6 and a molecular weight of 992.57 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178175702
• Molecular Formula: C53H60ClF2N9O6
• Molecular Weight: 992.57 g/mol
• Exact Mass: 991.43
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• SMILES: COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)N4CCC(CN5CCN(Cc6nc7ccc(N8CCC(=O)NC8=O)cc7[nH]6)CC5)CC4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C53H60ClF2N9O6/c1-31-45-42(27-38(55)48(54)47(45)46-37(50(57)67)13-15-41(70-2)49(46)56)71-53(31,34-6-4-3-5-7-34)30-58-35-10-8-33(9-11-35)51(68)64-19-16-32(17-20-64)28-62-22-24-63(25-23-62)29-43-59-39-14-12-36(26-40(39)60-43)65-21-18-44(66)61-52(65)69/h3-7,12-15,26-27,31-33,35,58H,8-11,16-25,28-30H2,1-2H3,(H2,57,67)(H,59,60)(H,61,66,69)/t31-,33?,35?,53-/m0/s1
• InChIKey: LCJKWPLBSSWODU-ILAVDPRRSA-N
• XLogP: 7.31
• TPSA: 178.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.57
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178175702) is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

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

The canonical SMILES for 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)N4CCC(CN5CCN(Cc6nc7ccc(N8CCC(=O)NC8=O)cc7[nH]6)CC5)CC4)CC2)(c2ccccc2)O3)c1F.

What is the InChIKey of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The InChIKey is LCJKWPLBSSWODU-ILAVDPRRSA-N. The full InChI is InChI=1S/C53H60ClF2N9O6/c1-31-45-42(27-38(55)48(54)47(45)46-37(50(57)67)13-15-41(70-2)49(46)56)71-53(31,34-6-4-3-5-7-34)30-58-35-10-8-33(9-11-35)51(68)64-19-16-32(17-20-64)28-62-22-24-63(25-23-62)29-43-59-39-14-12-36(26-40(39)60-43)65-21-18-44(66)61-52(65)69/h3-7,12-15,26-27,31-33,35,58H,8-11,16-25,28-30H2,1-2H3,(H2,57,67)(H,59,60)(H,61,66,69)/t31-,33?,35?,53-/m0/s1.

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

2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 992.57 g/mol, XLogP of 7.31, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178175702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).