2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid)

C37H40F6N4O6 — CID 171926917

IUPAC2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(=O)CCCCCC(C(=O)N1CCN(c2ccccc2)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C33H38N4O2.2C2HF3O2/c1-2-29(38)15-7-4-8-16-30(33(39)37-21-19-36(20-22-37)28-13-5-3-6-14-28)32-34-24-31(35-32)27-18-17-25-11-9-10-12-26(25)23-27;2*3-2(4,5)1(6)7/h3,5-6,9-14,17-18,23-24,30H,2,4,7-8,15-16,19-22H2,1H3,(H,34,35);2*(H,6,7)
InChIKeySPECTIXKFXHICU-UHFFFAOYSA-N
MW750.74 g/mol
LogP7.86
Rot. Bonds11

About 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid)

2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171926917) has the molecular formula C37H40F6N4O6 and a molecular weight of 750.74 g/mol. Its IUPAC name is 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid)
PubChem CID171926917
Molecular FormulaC37H40F6N4O6
Molecular Weight750.74 g/mol
Exact Mass750.29
IUPAC Name2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(=O)CCCCCC(C(=O)N1CCN(c2ccccc2)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C33H38N4O2.2C2HF3O2/c1-2-29(38)15-7-4-8-16-30(33(39)37-21-19-36(20-22-37)28-13-5-3-6-14-28)32-34-24-31(35-32)27-18-17-25-11-9-10-12-26(25)23-27;2*3-2(4,5)1(6)7/h3,5-6,9-14,17-18,23-24,30H,2,4,7-8,15-16,19-22H2,1H3,(H,34,35);2*(H,6,7)
InChIKeySPECTIXKFXHICU-UHFFFAOYSA-N
XLogP7.86
TPSA143.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.74
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid) (CID 171926917) is 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid) is CCC(=O)CCCCCC(C(=O)N1CCN(c2ccccc2)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SPECTIXKFXHICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2.2C2HF3O2/c1-2-29(38)15-7-4-8-16-30(33(39)37-21-19-36(20-22-37)28-13-5-3-6-14-28)32-34-24-31(35-32)27-18-17-25-11-9-10-12-26(25)23-27;2*3-2(4,5)1(6)7/h3,5-6,9-14,17-18,23-24,30H,2,4,7-8,15-16,19-22H2,1H3,(H,34,35);2*(H,6,7).
What are the key properties of 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid)?
2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 750.74 g/mol, XLogP of 7.86, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171926917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).