N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C36H35ClF6N8O6 — CID 86636130

IUPACN-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CCN(C(=O)NCc2ccccc2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H33ClN8O2.2C2HF3O2/c33-27-20-35-31-38-26-14-23(17-34-19-26)6-7-24-16-25(37-30(27)40-31)8-9-28(24)39-29(42)15-21-10-12-41(13-11-21)32(43)36-18-22-4-2-1-3-5-22;2*3-2(4,5)1(6)7/h1-5,8-9,14,16-17,19-21H,6-7,10-13,15,18H2,(H,36,43)(H,39,42)(H2,35,37,38,40);2*(H,6,7)
InChIKeyIYDZGOQLGLLPIS-UHFFFAOYSA-N
MW825.17 g/mol
LogP7.33
Rot. Bonds5

About N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636130) has the molecular formula C36H35ClF6N8O6 and a molecular weight of 825.17 g/mol. Its IUPAC name is N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636130
Molecular FormulaC36H35ClF6N8O6
Molecular Weight825.17 g/mol
Exact Mass824.23
IUPAC NameN-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CCN(C(=O)NCc2ccccc2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H33ClN8O2.2C2HF3O2/c33-27-20-35-31-38-26-14-23(17-34-19-26)6-7-24-16-25(37-30(27)40-31)8-9-28(24)39-29(42)15-21-10-12-41(13-11-21)32(43)36-18-22-4-2-1-3-5-22;2*3-2(4,5)1(6)7/h1-5,8-9,14,16-17,19-21H,6-7,10-13,15,18H2,(H,36,43)(H,39,42)(H2,35,37,38,40);2*(H,6,7)
InChIKeyIYDZGOQLGLLPIS-UHFFFAOYSA-N
XLogP7.33
TPSA198.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.17
LogP ≤ 57.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86636130) is N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(CC1CCN(C(=O)NCc2ccccc2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IYDZGOQLGLLPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O2.2C2HF3O2/c33-27-20-35-31-38-26-14-23(17-34-19-26)6-7-24-16-25(37-30(27)40-31)8-9-28(24)39-29(42)15-21-10-12-41(13-11-21)32(43)36-18-22-4-2-1-3-5-22;2*3-2(4,5)1(6)7/h1-5,8-9,14,16-17,19-21H,6-7,10-13,15,18H2,(H,36,43)(H,39,42)(H2,35,37,38,40);2*(H,6,7).
What are the key properties of N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 825.17 g/mol, XLogP of 7.33, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-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)amino]-2-oxoethyl]piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).