19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide

C37H48F3N9O5 — CID 67475742

About 19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide

19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide (PubChem CID 67475742) has the molecular formula C37H48F3N9O5 and a molecular weight of 755.84 g/mol. Its IUPAC name is 19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide.

Molecular Properties

• Compound Name: 19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide
• PubChem CID: 67475742
• Molecular Formula: C37H48F3N9O5
• Molecular Weight: 755.84 g/mol
• Exact Mass: 755.37
• IUPAC Name: 19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide
• SMILES: CCNC(=O)N1CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(C(=O)NCC3(CN4CCCC4)CC3)c(c2)OCCC1
• InChI: InChI=1S/C37H48F3N9O5/c1-2-41-35(51)49-17-5-19-52-28-10-7-26(8-11-28)22-42-32-45-33(47-34(46-32)54-25-37(38,39)40)44-27-9-12-29(30(21-27)53-20-6-18-49)31(50)43-23-36(13-14-36)24-48-15-3-4-16-48/h7-12,21H,2-6,13-20,22-25H2,1H3,(H,41,51)(H,43,50)(H2,42,44,45,46,47)
• InChIKey: KDAVGDVRYGRSFQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 155.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.84
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide?

The IUPAC name of 19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide (CID 67475742) is 19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide.

What is the SMILES notation for 19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide?

The canonical SMILES for 19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide is CCNC(=O)N1CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(C(=O)NCC3(CN4CCCC4)CC3)c(c2)OCCC1.

What is the InChIKey of 19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide?

The InChIKey is KDAVGDVRYGRSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F3N9O5/c1-2-41-35(51)49-17-5-19-52-28-10-7-26(8-11-28)22-42-32-45-33(47-34(46-32)54-25-37(38,39)40)44-27-9-12-29(30(21-27)53-20-6-18-49)31(50)43-23-36(13-14-36)24-48-15-3-4-16-48/h7-12,21H,2-6,13-20,22-25H2,1H3,(H,41,51)(H,43,50)(H2,42,44,45,46,47).

What are the key properties of 19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide?

19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide has a molecular weight of 755.84 g/mol, XLogP of 5.36, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide is sourced from PubChem (CID 67475742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).