4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

C34H30ClF3N8O4 — CID 69017537

IUPAC4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(NC(=O)N2CCC(C(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(Cl)c(n3)N4)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H29ClN8O2.C2HF3O2/c33-27-19-35-31-37-25-3-1-2-20(16-25)4-7-23-17-26(36-29(27)40-31)10-11-28(23)39-30(42)22-12-14-41(15-13-22)32(43)38-24-8-5-21(18-34)6-9-24;3-2(4,5)1(6)7/h1-3,5-6,8-11,16-17,19,22H,4,7,12-15H2,(H,38,43)(H,39,42)(H2,35,36,37,40);(H,6,7)
InChIKeyGLTBOKUXVHQEIO-UHFFFAOYSA-N
MW707.11 g/mol
LogP7.10
Rot. Bonds3

About 4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69017537) has the molecular formula C34H30ClF3N8O4 and a molecular weight of 707.11 g/mol. Its IUPAC name is 4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID69017537
Molecular FormulaC34H30ClF3N8O4
Molecular Weight707.11 g/mol
Exact Mass706.20
IUPAC Name4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(NC(=O)N2CCC(C(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(Cl)c(n3)N4)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H29ClN8O2.C2HF3O2/c33-27-19-35-31-37-25-3-1-2-20(16-25)4-7-23-17-26(36-29(27)40-31)10-11-28(23)39-30(42)22-12-14-41(15-13-22)32(43)38-24-8-5-21(18-34)6-9-24;3-2(4,5)1(6)7/h1-3,5-6,8-11,16-17,19,22H,4,7,12-15H2,(H,38,43)(H,39,42)(H2,35,36,37,40);(H,6,7)
InChIKeyGLTBOKUXVHQEIO-UHFFFAOYSA-N
XLogP7.10
TPSA172.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.11
LogP ≤ 57.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (CID 69017537) is 4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid is N#Cc1ccc(NC(=O)N2CCC(C(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(Cl)c(n3)N4)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GLTBOKUXVHQEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN8O2.C2HF3O2/c33-27-19-35-31-37-25-3-1-2-20(16-25)4-7-23-17-26(36-29(27)40-31)10-11-28(23)39-30(42)22-12-14-41(15-13-22)32(43)38-24-8-5-21(18-34)6-9-24;3-2(4,5)1(6)7/h1-3,5-6,8-11,16-17,19,22H,4,7,12-15H2,(H,38,43)(H,39,42)(H2,35,36,37,40);(H,6,7).
What are the key properties of 4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 707.11 g/mol, XLogP of 7.10, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69017537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).