1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid)

C23H23F6N5O4 — CID 154891600

IUPAC1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2ncc(CN3CCN(c4ccncc4)CC3)[nH]2)cc1
InChIInChI=1S/C19H21N5.2C2HF3O2/c1-2-4-16(5-3-1)19-21-14-17(22-19)15-23-10-12-24(13-11-23)18-6-8-20-9-7-18;2*3-2(4,5)1(6)7/h1-9,14H,10-13,15H2,(H,21,22);2*(H,6,7)
InChIKeyOAPVCPWMJKAPOB-UHFFFAOYSA-N
MW547.46 g/mol
LogP4.06
Rot. Bonds4

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

1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891600) has the molecular formula C23H23F6N5O4 and a molecular weight of 547.46 g/mol. Its IUPAC name is 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891600
Molecular FormulaC23H23F6N5O4
Molecular Weight547.46 g/mol
Exact Mass547.17
IUPAC Name1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2ncc(CN3CCN(c4ccncc4)CC3)[nH]2)cc1
InChIInChI=1S/C19H21N5.2C2HF3O2/c1-2-4-16(5-3-1)19-21-14-17(22-19)15-23-10-12-24(13-11-23)18-6-8-20-9-7-18;2*3-2(4,5)1(6)7/h1-9,14H,10-13,15H2,(H,21,22);2*(H,6,7)
InChIKeyOAPVCPWMJKAPOB-UHFFFAOYSA-N
XLogP4.06
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
CID 154886331
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CID 44524890
4-fluoro-2-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]pyrimidine
CID 10149949
2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524210
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-indole-5-carboxylic acid
CID 156898016
2-[2-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]ethoxy]ethanol
CID 29022137
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-indole
CID 76995991
1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine
CID 74226153
2-[4-[3-(2-phenyl-1H-imidazol-5-yl)propyl]piperazin-1-yl]pyrimidine
CID 15453799
3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid)
CID 171321268
4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid
CID 122561842
1-benzhydryl-4-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methyl]piperazine
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Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid) (CID 154891600) is 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2ncc(CN3CCN(c4ccncc4)CC3)[nH]2)cc1.
What is the InChIKey of 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OAPVCPWMJKAPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5.2C2HF3O2/c1-2-4-16(5-3-1)19-21-14-17(22-19)15-23-10-12-24(13-11-23)18-6-8-20-9-7-18;2*3-2(4,5)1(6)7/h1-9,14H,10-13,15H2,(H,21,22);2*(H,6,7).
What are the key properties of 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid)?
1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.46 g/mol, XLogP of 4.06, 4 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-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).