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-(1,3-thiazole-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C32H27ClF6N8O4S — CID 158883546

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-(1,3-thiazole-2-carbonyl)piperidin-4-yl]acetamide;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)c2nccs2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C28H27ClN8O2S.C4F6O2/c29-22-16-32-28-34-21-11-18(14-30-15-21)1-2-19-13-20(33-25(22)36-28)3-4-23(19)35-24(38)12-17-5-8-37(9-6-17)27(39)26-31-7-10-40-26;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,7,10-11,13-17H,1-2,5-6,8-9,12H2,(H,35,38)(H2,32,33,34,36);
InChIKeyJDIBWVNZEKEKPI-UHFFFAOYSA-N
MW769.13 g/mol
LogP6.70
Rot. Bonds5

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-(1,3-thiazole-2-carbonyl)piperidin-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-(1,3-thiazole-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158883546) has the molecular formula C32H27ClF6N8O4S and a molecular weight of 769.13 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-(1,3-thiazole-2-carbonyl)piperidin-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-(1,3-thiazole-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID158883546
Molecular FormulaC32H27ClF6N8O4S
Molecular Weight769.13 g/mol
Exact Mass768.15
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-(1,3-thiazole-2-carbonyl)piperidin-4-yl]acetamide;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)c2nccs2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C28H27ClN8O2S.C4F6O2/c29-22-16-32-28-34-21-11-18(14-30-15-21)1-2-19-13-20(33-25(22)36-28)3-4-23(19)35-24(38)12-17-5-8-37(9-6-17)27(39)26-31-7-10-40-26;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,7,10-11,13-17H,1-2,5-6,8-9,12H2,(H,35,38)(H2,32,33,34,36);
InChIKeyJDIBWVNZEKEKPI-UHFFFAOYSA-N
XLogP6.70
TPSA159.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.13
LogP ≤ 56.70
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-(1,3-thiazole-2-carbonyl)piperidin-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-(1,3-thiazole-2-carbonyl)piperidin-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-(1,3-thiazole-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158883546) 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-(1,3-thiazole-2-carbonyl)piperidin-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-(1,3-thiazole-2-carbonyl)piperidin-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-(1,3-thiazole-2-carbonyl)piperidin-4-yl]acetamide;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)c2nccs2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.
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-(1,3-thiazole-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is JDIBWVNZEKEKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN8O2S.C4F6O2/c29-22-16-32-28-34-21-11-18(14-30-15-21)1-2-19-13-20(33-25(22)36-28)3-4-23(19)35-24(38)12-17-5-8-37(9-6-17)27(39)26-31-7-10-40-26;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,7,10-11,13-17H,1-2,5-6,8-9,12H2,(H,35,38)(H2,32,33,34,36);.
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-(1,3-thiazole-2-carbonyl)piperidin-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-(1,3-thiazole-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 769.13 g/mol, XLogP of 6.70, 5 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-(1,3-thiazole-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158883546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).