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;bis(2,2,2-trifluoroacetic acid)

C32H28Cl2F6N8O5 — CID 87658241

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)-4-(2-chlorophenyl)piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(c2ccccc2Cl)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26Cl2N8O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-4,7-8,13-17H,5-6,9-12H2,(H,35,39)(H2,32,33,34,36);2*(H,6,7)
InChIKeyONWCBDNGQACAHL-UHFFFAOYSA-N
MW789.52 g/mol
LogP7.38
Rot. Bonds2

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;bis(2,2,2-trifluoroacetic acid)

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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87658241) has the molecular formula C32H28Cl2F6N8O5 and a molecular weight of 789.52 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;bis(2,2,2-trifluoroacetic acid).

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)-4-(2-chlorophenyl)piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87658241
Molecular FormulaC32H28Cl2F6N8O5
Molecular Weight789.52 g/mol
Exact Mass788.15
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)-4-(2-chlorophenyl)piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(c2ccccc2Cl)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26Cl2N8O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-4,7-8,13-17H,5-6,9-12H2,(H,35,39)(H2,32,33,34,36);2*(H,6,7)
InChIKeyONWCBDNGQACAHL-UHFFFAOYSA-N
XLogP7.38
TPSA172.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.52
LogP ≤ 57.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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)-4-(2-chlorophenyl)piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) 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)-4-(2-chlorophenyl)piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
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;bis(2,2,2-trifluoroacetic acid) (CID 87658241) 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;bis(2,2,2-trifluoroacetic acid).
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;bis(2,2,2-trifluoroacetic acid)?
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;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(c2ccccc2Cl)CC1.O=C(O)C(F)(F)F.O=C(O)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)-4-(2-chlorophenyl)piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ONWCBDNGQACAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N8O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-4,7-8,13-17H,5-6,9-12H2,(H,35,39)(H2,32,33,34,36);2*(H,6,7).
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;bis(2,2,2-trifluoroacetic acid)?
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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 789.52 g/mol, XLogP of 7.38, 2 rotatable bonds, 5 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87658241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).