[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)

C36H32Cl2F9N7O8 — CID 86636364

IUPAC[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1Cl)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C30H29Cl2N7O2.3C2HF3O2/c31-25-18-35-30-37-23-14-20(16-33-17-23)3-4-21-15-22(36-28(25)38-30)5-6-26(21)41-13-9-19-7-11-39(12-8-19)29(40)24-2-1-10-34-27(24)32;3*3-2(4,5)1(6)7/h1-2,5-6,10,14-19H,3-4,7-9,11-13H2,(H2,35,36,37,38);3*(H,6,7)
InChIKeyDIHFMBHNKVPXLD-UHFFFAOYSA-N
MW932.58 g/mol
LogP8.38
Rot. Bonds5

About [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)

[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 86636364) has the molecular formula C36H32Cl2F9N7O8 and a molecular weight of 932.58 g/mol. Its IUPAC name is [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)
PubChem CID86636364
Molecular FormulaC36H32Cl2F9N7O8
Molecular Weight932.58 g/mol
Exact Mass931.15
IUPAC Name[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1Cl)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C30H29Cl2N7O2.3C2HF3O2/c31-25-18-35-30-37-23-14-20(16-33-17-23)3-4-21-15-22(36-28(25)38-30)5-6-26(21)41-13-9-19-7-11-39(12-8-19)29(40)24-2-1-10-34-27(24)32;3*3-2(4,5)1(6)7/h1-2,5-6,10,14-19H,3-4,7-9,11-13H2,(H2,35,36,37,38);3*(H,6,7)
InChIKeyDIHFMBHNKVPXLD-UHFFFAOYSA-N
XLogP8.38
TPSA217.06 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.58
LogP ≤ 58.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid) (CID 86636364) is [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1Cl)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.
What is the InChIKey of [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is DIHFMBHNKVPXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N7O2.3C2HF3O2/c31-25-18-35-30-37-23-14-20(16-33-17-23)3-4-21-15-22(36-28(25)38-30)5-6-26(21)41-13-9-19-7-11-39(12-8-19)29(40)24-2-1-10-34-27(24)32;3*3-2(4,5)1(6)7/h1-2,5-6,10,14-19H,3-4,7-9,11-13H2,(H2,35,36,37,38);3*(H,6,7).
What are the key properties of [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)?
[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 932.58 g/mol, XLogP of 8.38, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).