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]-N-(3-fluorophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C35H32ClF7N8O6 — CID 86636196

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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CCN(C(=O)Nc2cccc(F)c2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H30ClFN8O2.2C2HF3O2/c32-26-18-35-30-37-25-12-20(16-34-17-25)4-5-21-14-24(36-29(26)40-30)6-7-27(21)39-28(42)13-19-8-10-41(11-9-19)31(43)38-23-3-1-2-22(33)15-23;2*3-2(4,5)1(6)7/h1-3,6-7,12,14-19H,4-5,8-11,13H2,(H,38,43)(H,39,42)(H2,35,36,37,40);2*(H,6,7)
InChIKeyQLTVWIFLNXPDAJ-UHFFFAOYSA-N
MW829.13 g/mol
LogP7.79
Rot. Bonds4

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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636196) has the molecular formula C35H32ClF7N8O6 and a molecular weight of 829.13 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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636196
Molecular FormulaC35H32ClF7N8O6
Molecular Weight829.13 g/mol
Exact Mass828.20
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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CCN(C(=O)Nc2cccc(F)c2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H30ClFN8O2.2C2HF3O2/c32-26-18-35-30-37-25-12-20(16-34-17-25)4-5-21-14-24(36-29(26)40-30)6-7-27(21)39-28(42)13-19-8-10-41(11-9-19)31(43)38-23-3-1-2-22(33)15-23;2*3-2(4,5)1(6)7/h1-3,6-7,12,14-19H,4-5,8-11,13H2,(H,38,43)(H,39,42)(H2,35,36,37,40);2*(H,6,7)
InChIKeyQLTVWIFLNXPDAJ-UHFFFAOYSA-N
XLogP7.79
TPSA198.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.13
LogP ≤ 57.79
H-Bond Donors ≤ 56
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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86636196) 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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(CC1CCN(C(=O)Nc2cccc(F)c2)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 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]-N-(3-fluorophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QLTVWIFLNXPDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN8O2.2C2HF3O2/c32-26-18-35-30-37-25-12-20(16-34-17-25)4-5-21-14-24(36-29(26)40-30)6-7-27(21)39-28(42)13-19-8-10-41(11-9-19)31(43)38-23-3-1-2-22(33)15-23;2*3-2(4,5)1(6)7/h1-3,6-7,12,14-19H,4-5,8-11,13H2,(H,38,43)(H,39,42)(H2,35,36,37,40);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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 829.13 g/mol, XLogP of 7.79, 4 rotatable bonds, 6 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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).