1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid)

C34H30Cl2F6N8O6 — CID 86636136

IUPAC1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)C1CCN(C(=O)Nc2ccc(Cl)nc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28Cl2N8O2.2C2HF3O2/c31-24-17-34-29-36-21-3-1-2-18(14-21)4-5-20-15-22(35-27(24)39-29)6-8-25(20)38-28(41)19-10-12-40(13-11-19)30(42)37-23-7-9-26(32)33-16-23;2*3-2(4,5)1(6)7/h1-3,6-9,14-17,19H,4-5,10-13H2,(H,37,42)(H,38,41)(H2,34,35,36,39);2*(H,6,7)
InChIKeyHOPQOXLTMWZLOS-UHFFFAOYSA-N
MW831.56 g/mol
LogP7.91
Rot. Bonds3

About 1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid)

1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636136) has the molecular formula C34H30Cl2F6N8O6 and a molecular weight of 831.56 g/mol. Its IUPAC name is 1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636136
Molecular FormulaC34H30Cl2F6N8O6
Molecular Weight831.56 g/mol
Exact Mass830.16
IUPAC Name1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)C1CCN(C(=O)Nc2ccc(Cl)nc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28Cl2N8O2.2C2HF3O2/c31-24-17-34-29-36-21-3-1-2-18(14-21)4-5-20-15-22(35-27(24)39-29)6-8-25(20)38-28(41)19-10-12-40(13-11-19)30(42)37-23-7-9-26(32)33-16-23;2*3-2(4,5)1(6)7/h1-3,6-9,14-17,19H,4-5,10-13H2,(H,37,42)(H,38,41)(H2,34,35,36,39);2*(H,6,7)
InChIKeyHOPQOXLTMWZLOS-UHFFFAOYSA-N
XLogP7.91
TPSA198.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.56
LogP ≤ 57.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86636136) is 1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)C1CCN(C(=O)Nc2ccc(Cl)nc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HOPQOXLTMWZLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N8O2.2C2HF3O2/c31-24-17-34-29-36-21-3-1-2-18(14-21)4-5-20-15-22(35-27(24)39-29)6-8-25(20)38-28(41)19-10-12-40(13-11-19)30(42)37-23-7-9-26(32)33-16-23;2*3-2(4,5)1(6)7/h1-3,6-9,14-17,19H,4-5,10-13H2,(H,37,42)(H,38,41)(H2,34,35,36,39);2*(H,6,7).
What are the key properties of 1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 831.56 g/mol, XLogP of 7.91, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-chloro-3-pyridinyl)-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)piperidine-1,4-dicarboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).