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;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C35H30ClF7N8O4 — CID 157099655

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;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(CC1CCN(C(=O)Nc2cccc(F)c2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C31H30ClFN8O2.C4F6O2/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;5-3(6,7)1(11)2(12)4(8,9)10/h1-3,6-7,12,14-19H,4-5,8-11,13H2,(H,38,43)(H,39,42)(H2,35,36,37,40);
InChIKeyAFPRTEDKSWLKIQ-UHFFFAOYSA-N
MW795.12 g/mol
LogP7.77
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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

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;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157099655) has the molecular formula C35H30ClF7N8O4 and a molecular weight of 795.12 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;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

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;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID157099655
Molecular FormulaC35H30ClF7N8O4
Molecular Weight795.12 g/mol
Exact Mass794.20
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;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(CC1CCN(C(=O)Nc2cccc(F)c2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C31H30ClFN8O2.C4F6O2/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;5-3(6,7)1(11)2(12)4(8,9)10/h1-3,6-7,12,14-19H,4-5,8-11,13H2,(H,38,43)(H,39,42)(H2,35,36,37,40);
InChIKeyAFPRTEDKSWLKIQ-UHFFFAOYSA-N
XLogP7.77
TPSA158.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.12
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)amino]-2-oxoethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

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Related Compounds

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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;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
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;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157099655) 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;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
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;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
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;1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(CC1CCN(C(=O)Nc2cccc(F)c2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.
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;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is AFPRTEDKSWLKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN8O2.C4F6O2/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;5-3(6,7)1(11)2(12)4(8,9)10/h1-3,6-7,12,14-19H,4-5,8-11,13H2,(H,38,43)(H,39,42)(H2,35,36,37,40);.
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;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
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;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 795.12 g/mol, XLogP of 7.77, 5 rotatable bonds, 4 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;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157099655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).