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]-N-phenylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C35H34ClF6N7O6 — CID 86636348

IUPAC4-[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]-N-phenylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccccc1)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H32ClN7O2.2C2HF3O2/c32-27-20-34-30-36-26-16-22(18-33-19-26)6-7-23-17-25(35-29(27)38-30)8-9-28(23)41-15-12-21-10-13-39(14-11-21)31(40)37-24-4-2-1-3-5-24;2*3-2(4,5)1(6)7/h1-5,8-9,16-21H,6-7,10-15H2,(H,37,40)(H2,34,35,36,38);2*(H,6,7)
InChIKeyFFCCIVKFLHRSDM-UHFFFAOYSA-N
MW798.14 g/mol
LogP8.09
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]-N-phenylpiperidine-1-carboxamide;bis(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]-N-phenylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636348) has the molecular formula C35H34ClF6N7O6 and a molecular weight of 798.14 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]-N-phenylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[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]-N-phenylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636348
Molecular FormulaC35H34ClF6N7O6
Molecular Weight798.14 g/mol
Exact Mass797.22
IUPAC Name4-[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]-N-phenylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccccc1)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H32ClN7O2.2C2HF3O2/c32-27-20-34-30-36-26-16-22(18-33-19-26)6-7-23-17-25(35-29(27)38-30)8-9-28(23)41-15-12-21-10-13-39(14-11-21)31(40)37-24-4-2-1-3-5-24;2*3-2(4,5)1(6)7/h1-5,8-9,16-21H,6-7,10-15H2,(H,37,40)(H2,34,35,36,38);2*(H,6,7)
InChIKeyFFCCIVKFLHRSDM-UHFFFAOYSA-N
XLogP8.09
TPSA178.90 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.14
LogP ≤ 58.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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]-N-phenylpiperidine-1-carboxamide;bis(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]-N-phenylpiperidine-1-carboxamide;bis(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]-N-phenylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86636348) 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]-N-phenylpiperidine-1-carboxamide;bis(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]-N-phenylpiperidine-1-carboxamide;bis(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]-N-phenylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccccc1)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
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]-N-phenylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FFCCIVKFLHRSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O2.2C2HF3O2/c32-27-20-34-30-36-26-16-22(18-33-19-26)6-7-23-17-25(35-29(27)38-30)8-9-28(23)41-15-12-21-10-13-39(14-11-21)31(40)37-24-4-2-1-3-5-24;2*3-2(4,5)1(6)7/h1-5,8-9,16-21H,6-7,10-15H2,(H,37,40)(H2,34,35,36,38);2*(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]-N-phenylpiperidine-1-carboxamide;bis(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]-N-phenylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 798.14 g/mol, XLogP of 8.09, 5 rotatable bonds, 5 hydrogen bond donors, and 9 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]-N-phenylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).