N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C35H29ClF6N8O5S — CID 159832392

IUPACN-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESN#Cc1cccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H29ClN8O3S.C4F6O2/c32-27-19-35-31-37-25-12-22(17-34-18-25)4-5-23-15-24(36-30(27)39-31)6-7-28(23)38-29(41)14-20-8-10-40(11-9-20)44(42,43)26-3-1-2-21(13-26)16-33;5-3(6,7)1(11)2(12)4(8,9)10/h1-3,6-7,12-13,15,17-20H,4-5,8-11,14H2,(H,38,41)(H2,35,36,37,39);
InChIKeyNNPUBHCBNVOIBN-UHFFFAOYSA-N
MW823.18 g/mol
LogP6.66
Rot. Bonds6

About N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159832392) has the molecular formula C35H29ClF6N8O5S and a molecular weight of 823.18 g/mol. Its IUPAC name is N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound NameN-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159832392
Molecular FormulaC35H29ClF6N8O5S
Molecular Weight823.18 g/mol
Exact Mass822.16
IUPAC NameN-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESN#Cc1cccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H29ClN8O3S.C4F6O2/c32-27-19-35-31-37-25-12-22(17-34-18-25)4-5-23-15-24(36-30(27)39-31)6-7-28(23)38-29(41)14-20-8-10-40(11-9-20)44(42,43)26-3-1-2-21(13-26)16-33;5-3(6,7)1(11)2(12)4(8,9)10/h1-3,6-7,12-13,15,17-20H,4-5,8-11,14H2,(H,38,41)(H2,35,36,37,39);
InChIKeyNNPUBHCBNVOIBN-UHFFFAOYSA-N
XLogP6.66
TPSA187.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.18
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159832392) is N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is N#Cc1cccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is NNPUBHCBNVOIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN8O3S.C4F6O2/c32-27-19-35-31-37-25-12-22(17-34-18-25)4-5-23-15-24(36-30(27)39-31)6-7-28(23)38-29(41)14-20-8-10-40(11-9-20)44(42,43)26-3-1-2-21(13-26)16-33;5-3(6,7)1(11)2(12)4(8,9)10/h1-3,6-7,12-13,15,17-20H,4-5,8-11,14H2,(H,38,41)(H2,35,36,37,39);.
What are the key properties of N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 823.18 g/mol, XLogP of 6.66, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(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)-2-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159832392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).