N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide

C42H44F4N8O6 — CID 146117466

About N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide (PubChem CID 146117466) has the molecular formula C42H44F4N8O6 and a molecular weight of 832.86 g/mol. Its IUPAC name is N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 146117466
• Molecular Formula: C42H44F4N8O6
• Molecular Weight: 832.86 g/mol
• Exact Mass: 832.33
• IUPAC Name: N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)N[C@@H]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCOc2cc(C(F)(F)F)cc(n2)-c2cccc(c2)C(=O)N2C[C@H](OCc4cn(-c5ccc(F)cc5)nn4)C[C@H]2C3=O)C1
• InChI: InChI=1S/C42H44F4N8O6/c1-25(55)47-32-10-13-51(21-32)39(56)16-26-9-12-52-20-29(26)11-14-59-38-18-30(42(44,45)46)17-36(48-38)27-3-2-4-28(15-27)40(57)53-23-35(19-37(53)41(52)58)60-24-33-22-54(50-49-33)34-7-5-31(43)6-8-34/h2-8,15,17-18,22,26,29,32,35,37H,9-14,16,19-21,23-24H2,1H3,(H,47,55)/t26-,29-,32+,35+,37-/m0/s1
• InChIKey: TUUIRAVZZRGFHV-VQBIMERESA-N
• XLogP: 4.66
• TPSA: 152.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	832.86
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide (CID 146117466) is N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCOc2cc(C(F)(F)F)cc(n2)-c2cccc(c2)C(=O)N2C[C@H](OCc4cn(-c5ccc(F)cc5)nn4)C[C@H]2C3=O)C1.

What is the InChIKey of N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide?

The InChIKey is TUUIRAVZZRGFHV-VQBIMERESA-N. The full InChI is InChI=1S/C42H44F4N8O6/c1-25(55)47-32-10-13-51(21-32)39(56)16-26-9-12-52-20-29(26)11-14-59-38-18-30(42(44,45)46)17-36(48-38)27-3-2-4-28(15-27)40(57)53-23-35(19-37(53)41(52)58)60-24-33-22-54(50-49-33)34-7-5-31(43)6-8-34/h2-8,15,17-18,22,26,29,32,35,37H,9-14,16,19-21,23-24H2,1H3,(H,47,55)/t26-,29-,32+,35+,37-/m0/s1.

What are the key properties of N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide?

N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide has a molecular weight of 832.86 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 146117466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).