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)-4-(2-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

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)-4-(2-chlorophenyl)piperazine-1-carboxamide;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)-4-(2-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157341544) has the molecular formula C32H26Cl2F6N8O3 and a molecular weight of 755.51 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)-4-(2-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name	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)-4-(2-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID	157341544
Molecular Formula	C32H26Cl2F6N8O3
Molecular Weight	755.51 g/mol
Exact Mass	754.14
IUPAC Name	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)-4-(2-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILES	O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(c2ccccc2Cl)CC1
InChI	InChI=1S/C28H26Cl2N8O.C4F6O2/c29-22-3-1-2-4-25(22)37-9-11-38(12-10-37)28(39)35-24-8-7-20-14-19(24)6-5-18-13-21(16-31-15-18)34-27-32-17-23(30)26(33-20)36-27;5-3(6,7)1(11)2(12)4(8,9)10/h1-4,7-8,13-17H,5-6,9-12H2,(H,35,39)(H2,32,33,34,36);
InChIKey	BGLNICATJLYXPU-UHFFFAOYSA-N
XLogP	7.37
TPSA	132.45 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	3
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.51
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

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)-4-(2-chlorophenyl)piperazine-1-carboxamide;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)-4-(2-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157341544) 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)-4-(2-chlorophenyl)piperazine-1-carboxamide;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)-4-(2-chlorophenyl)piperazine-1-carboxamide;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)-4-(2-chlorophenyl)piperazine-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(Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(c2ccccc2Cl)CC1.

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)-4-(2-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is BGLNICATJLYXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N8O.C4F6O2/c29-22-3-1-2-4-25(22)37-9-11-38(12-10-37)28(39)35-24-8-7-20-14-19(24)6-5-18-13-21(16-31-15-18)34-27-32-17-23(30)26(33-20)36-27;5-3(6,7)1(11)2(12)4(8,9)10/h1-4,7-8,13-17H,5-6,9-12H2,(H,35,39)(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)-4-(2-chlorophenyl)piperazine-1-carboxamide;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)-4-(2-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 755.51 g/mol, XLogP of 7.37, 3 rotatable bonds, 3 hydrogen bond donors, and 9 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)-4-(2-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157341544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).