1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)

C23H24F6N4O4S — CID 154886448

IUPAC1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2ncc(CN3CCN(Cc4cccs4)CC3)[nH]2)cc1
InChIInChI=1S/C19H22N4S.2C2HF3O2/c1-2-5-16(6-3-1)19-20-13-17(21-19)14-22-8-10-23(11-9-22)15-18-7-4-12-24-18;2*3-2(4,5)1(6)7/h1-7,12-13H,8-11,14-15H2,(H,20,21);2*(H,6,7)
InChIKeyUUZDRWMSIIIIKA-UHFFFAOYSA-N
MW566.52 g/mol
LogP4.72
Rot. Bonds5

About 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)

1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886448) has the molecular formula C23H24F6N4O4S and a molecular weight of 566.52 g/mol. Its IUPAC name is 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154886448
Molecular FormulaC23H24F6N4O4S
Molecular Weight566.52 g/mol
Exact Mass566.14
IUPAC Name1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2ncc(CN3CCN(Cc4cccs4)CC3)[nH]2)cc1
InChIInChI=1S/C19H22N4S.2C2HF3O2/c1-2-5-16(6-3-1)19-20-13-17(21-19)14-22-8-10-23(11-9-22)15-18-7-4-12-24-18;2*3-2(4,5)1(6)7/h1-7,12-13H,8-11,14-15H2,(H,20,21);2*(H,6,7)
InChIKeyUUZDRWMSIIIIKA-UHFFFAOYSA-N
XLogP4.72
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.52
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) (CID 154886448) is 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2ncc(CN3CCN(Cc4cccs4)CC3)[nH]2)cc1.
What is the InChIKey of 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UUZDRWMSIIIIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S.2C2HF3O2/c1-2-5-16(6-3-1)19-20-13-17(21-19)14-22-8-10-23(11-9-22)15-18-7-4-12-24-18;2*3-2(4,5)1(6)7/h1-7,12-13H,8-11,14-15H2,(H,20,21);2*(H,6,7).
What are the key properties of 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).