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-propan-2-ylsulfonylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C31H32ClF6N7O5S — CID 158830313

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-propan-2-ylsulfonylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(C)S(=O)(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H32ClN7O3S.C4F6O2/c1-17(2)39(37,38)35-9-7-18(8-10-35)12-25(36)33-24-6-5-21-13-20(24)4-3-19-11-22(15-29-14-19)32-27-30-16-23(28)26(31-21)34-27;5-3(6,7)1(11)2(12)4(8,9)10/h5-6,11,13-18H,3-4,7-10,12H2,1-2H3,(H,33,36)(H2,30,31,32,34);
InChIKeyIWYQCFHRBWTFII-UHFFFAOYSA-N
MW764.15 g/mol
LogP6.14
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-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158830313) has the molecular formula C31H32ClF6N7O5S and a molecular weight of 764.15 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-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID158830313
Molecular FormulaC31H32ClF6N7O5S
Molecular Weight764.15 g/mol
Exact Mass763.18
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-propan-2-ylsulfonylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(C)S(=O)(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H32ClN7O3S.C4F6O2/c1-17(2)39(37,38)35-9-7-18(8-10-35)12-25(36)33-24-6-5-21-13-20(24)4-3-19-11-22(15-29-14-19)32-27-30-16-23(28)26(31-21)34-27;5-3(6,7)1(11)2(12)4(8,9)10/h5-6,11,13-18H,3-4,7-10,12H2,1-2H3,(H,33,36)(H2,30,31,32,34);
InChIKeyIWYQCFHRBWTFII-UHFFFAOYSA-N
XLogP6.14
TPSA163.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.15
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158830313) 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-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CC(C)S(=O)(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.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-propan-2-ylsulfonylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is IWYQCFHRBWTFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O3S.C4F6O2/c1-17(2)39(37,38)35-9-7-18(8-10-35)12-25(36)33-24-6-5-21-13-20(24)4-3-19-11-22(15-29-14-19)32-27-30-16-23(28)26(31-21)34-27;5-3(6,7)1(11)2(12)4(8,9)10/h5-6,11,13-18H,3-4,7-10,12H2,1-2H3,(H,33,36)(H2,30,31,32,34);.
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-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 764.15 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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-propan-2-ylsulfonylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158830313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).