[4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate

C63H66ClF5N8O8 — CID 178174688

About [4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate

[4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate (PubChem CID 178174688) has the molecular formula C63H66ClF5N8O8 and a molecular weight of 1193.71 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: [4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate
• PubChem CID: 178174688
• Molecular Formula: C63H66ClF5N8O8
• Molecular Weight: 1193.71 g/mol
• Exact Mass: 1192.46
• IUPAC Name: [4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate
• SMILES: COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C(C)C(CN(C(=O)OCc2ccc(CC(F)(F)F)cc2)C2CCC(C(=O)N4CCC(N5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C63H66ClF5N8O8/c1-36-52-50(32-47(65)55(64)54(52)53-46(57(70)79)19-20-49(83-3)56(53)66)85-62(36,42-7-5-4-6-8-42)35-77(61(82)84-34-38-11-9-37(10-12-38)33-63(67,68)69)44-16-13-40(14-17-44)59(80)75-28-23-43(24-29-75)74-26-21-39(22-27-74)41-15-18-45-48(31-41)73(2)72-58(45)76-30-25-51(78)71-60(76)81/h4-12,15,18-20,31-32,36,39-40,43-44H,13-14,16-17,21-30,33-35H2,1-3H3,(H2,70,79)(H,71,78,81)
• InChIKey: XTIQVJROVCUUQM-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 181.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.71
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate?

The IUPAC name of [4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate (CID 178174688) is [4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate.

What is the SMILES notation for [4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate?

The canonical SMILES for [4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate is COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C(C)C(CN(C(=O)OCc2ccc(CC(F)(F)F)cc2)C2CCC(C(=O)N4CCC(N5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)CC2)(c2ccccc2)O3)c1F.

What is the InChIKey of [4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate?

The InChIKey is XTIQVJROVCUUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66ClF5N8O8/c1-36-52-50(32-47(65)55(64)54(52)53-46(57(70)79)19-20-49(83-3)56(53)66)85-62(36,42-7-5-4-6-8-42)35-77(61(82)84-34-38-11-9-37(10-12-38)33-63(67,68)69)44-16-13-40(14-17-44)59(80)75-28-23-43(24-29-75)74-26-21-39(22-27-74)41-15-18-45-48(31-41)73(2)72-58(45)76-30-25-51(78)71-60(76)81/h4-12,15,18-20,31-32,36,39-40,43-44H,13-14,16-17,21-30,33-35H2,1-3H3,(H2,70,79)(H,71,78,81).

What are the key properties of [4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate?

[4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate has a molecular weight of 1193.71 g/mol, XLogP of 11.29, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2,2-trifluoroethyl)phenyl]methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]carbamate is sourced from PubChem (CID 178174688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).