2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide

C41H53F3N8O5 — CID 146117479

About 2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide

2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide (PubChem CID 146117479) has the molecular formula C41H53F3N8O5 and a molecular weight of 794.92 g/mol. Its IUPAC name is 2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide
• PubChem CID: 146117479
• Molecular Formula: C41H53F3N8O5
• Molecular Weight: 794.92 g/mol
• Exact Mass: 794.41
• IUPAC Name: 2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide
• SMILES: CCCN(C)C(=O)C[C@@H]1CCN2C[C@@H]1CCOc1cc(C(F)(F)F)cc(n1)-c1cccc(c1)C(=O)N1C[C@H](OCc3cn(CCN4CCCCC4)nn3)C[C@H]1C2=O
• InChI: InChI=1S/C41H53F3N8O5/c1-3-12-48(2)38(53)20-28-10-15-50-24-31(28)11-18-56-37-22-32(41(42,43)44)21-35(45-37)29-8-7-9-30(19-29)39(54)52-26-34(23-36(52)40(50)55)57-27-33-25-51(47-46-33)17-16-49-13-5-4-6-14-49/h7-9,19,21-22,25,28,31,34,36H,3-6,10-18,20,23-24,26-27H2,1-2H3/t28-,31-,34+,36-/m0/s1
• InChIKey: JDFVVWADSTYFQC-VCUFLVLUSA-N
• XLogP: 5.15
• TPSA: 126.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.92
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide?

The IUPAC name of 2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide (CID 146117479) is 2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide.

What is the SMILES notation for 2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide?

The canonical SMILES for 2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide is CCCN(C)C(=O)C[C@@H]1CCN2C[C@@H]1CCOc1cc(C(F)(F)F)cc(n1)-c1cccc(c1)C(=O)N1C[C@H](OCc3cn(CCN4CCCCC4)nn3)C[C@H]1C2=O.

What is the InChIKey of 2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide?

The InChIKey is JDFVVWADSTYFQC-VCUFLVLUSA-N. The full InChI is InChI=1S/C41H53F3N8O5/c1-3-12-48(2)38(53)20-28-10-15-50-24-31(28)11-18-56-37-22-32(41(42,43)44)21-35(45-37)29-8-7-9-30(19-29)39(54)52-26-34(23-36(52)40(50)55)57-27-33-25-51(47-46-33)17-16-49-13-5-4-6-14-49/h7-9,19,21-22,25,28,31,34,36H,3-6,10-18,20,23-24,26-27H2,1-2H3/t28-,31-,34+,36-/m0/s1.

What are the key properties of 2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide?

2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide has a molecular weight of 794.92 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide is sourced from PubChem (CID 146117479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).