5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid)

C38H34F9N5O10 — CID 131725112

IUPAC5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(COc2ccc(C3(N4CCN(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H31N5O4.3C2HF3O2/c1-22-19-24(27-9-5-6-10-28(27)33-22)21-41-26-13-11-25(12-14-26)32(29(38)34-31(40)35-30(32)39)37-17-15-36(16-18-37)20-23-7-3-2-4-8-23;3*3-2(4,5)1(6)7/h2-14,19H,15-18,20-21H2,1H3,(H2,34,35,38,39,40);3*(H,6,7)
InChIKeyUNECBBKPCGVQIB-UHFFFAOYSA-N
MW891.70 g/mol
LogP5.40
Rot. Bonds7

About 5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid)

5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid) (PubChem CID 131725112) has the molecular formula C38H34F9N5O10 and a molecular weight of 891.70 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid)
PubChem CID131725112
Molecular FormulaC38H34F9N5O10
Molecular Weight891.70 g/mol
Exact Mass891.22
IUPAC Name5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(COc2ccc(C3(N4CCN(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H31N5O4.3C2HF3O2/c1-22-19-24(27-9-5-6-10-28(27)33-22)21-41-26-13-11-25(12-14-26)32(29(38)34-31(40)35-30(32)39)37-17-15-36(16-18-37)20-23-7-3-2-4-8-23;3*3-2(4,5)1(6)7/h2-14,19H,15-18,20-21H2,1H3,(H2,34,35,38,39,40);3*(H,6,7)
InChIKeyUNECBBKPCGVQIB-UHFFFAOYSA-N
XLogP5.40
TPSA215.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.70
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid) (CID 131725112) is 5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid) is Cc1cc(COc2ccc(C3(N4CCN(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is UNECBBKPCGVQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4.3C2HF3O2/c1-22-19-24(27-9-5-6-10-28(27)33-22)21-41-26-13-11-25(12-14-26)32(29(38)34-31(40)35-30(32)39)37-17-15-36(16-18-37)20-23-7-3-2-4-8-23;3*3-2(4,5)1(6)7/h2-14,19H,15-18,20-21H2,1H3,(H2,34,35,38,39,40);3*(H,6,7).
What are the key properties of 5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid)?
5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 891.70 g/mol, XLogP of 5.40, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 131725112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).