2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide

C40H44F3N7O5 — CID 146117441

About 2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide

2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide (PubChem CID 146117441) has the molecular formula C40H44F3N7O5 and a molecular weight of 759.83 g/mol. Its IUPAC name is 2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide
• PubChem CID: 146117441
• Molecular Formula: C40H44F3N7O5
• Molecular Weight: 759.83 g/mol
• Exact Mass: 759.34
• IUPAC Name: 2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1CCOc1cc(C(F)(F)F)cc(n1)-c1cccc(c1)C(=O)N1C[C@H](OCc3cn(Cc4ccccc4)nn3)C[C@H]1C2=O
• InChI: InChI=1S/C40H44F3N7O5/c1-25(2)44-36(51)16-27-11-13-48-21-30(27)12-14-54-37-18-31(40(41,42)43)17-34(45-37)28-9-6-10-29(15-28)38(52)50-23-33(19-35(50)39(48)53)55-24-32-22-49(47-46-32)20-26-7-4-3-5-8-26/h3-10,15,17-18,22,25,27,30,33,35H,11-14,16,19-21,23-24H2,1-2H3,(H,44,51)/t27-,30-,33+,35-/m0/s1
• InChIKey: LOXQXQKUVJPFBC-ABGYVTPASA-N
• XLogP: 5.37
• TPSA: 131.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.83
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide?

The IUPAC name of 2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide (CID 146117441) is 2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide is CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1CCOc1cc(C(F)(F)F)cc(n1)-c1cccc(c1)C(=O)N1C[C@H](OCc3cn(Cc4ccccc4)nn3)C[C@H]1C2=O.

What is the InChIKey of 2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide?

The InChIKey is LOXQXQKUVJPFBC-ABGYVTPASA-N. The full InChI is InChI=1S/C40H44F3N7O5/c1-25(2)44-36(51)16-27-11-13-48-21-30(27)12-14-54-37-18-31(40(41,42)43)17-34(45-37)28-9-6-10-29(15-28)38(52)50-23-33(19-35(50)39(48)53)55-24-32-22-49(47-46-32)20-26-7-4-3-5-8-26/h3-10,15,17-18,22,25,27,30,33,35H,11-14,16,19-21,23-24H2,1-2H3,(H,44,51)/t27-,30-,33+,35-/m0/s1.

What are the key properties of 2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide?

2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide has a molecular weight of 759.83 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide is sourced from PubChem (CID 146117441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).