2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C24H24F9N3O4 — CID 46937204

IUPAC2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESNCC(=O)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23F6N3O2.C2HF3O2/c23-21(24,25)20(33,22(26,27)28)18-7-5-17(6-8-18)16-3-1-15(2-4-16)14-30-9-11-31(12-10-30)19(32)13-29;3-2(4,5)1(6)7/h1-8,33H,9-14,29H2;(H,6,7)
InChIKeyZLFIGGCMQFEUDP-UHFFFAOYSA-N
MW589.46 g/mol
LogP3.90
Rot. Bonds5

About 2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 46937204) has the molecular formula C24H24F9N3O4 and a molecular weight of 589.46 g/mol. Its IUPAC name is 2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID46937204
Molecular FormulaC24H24F9N3O4
Molecular Weight589.46 g/mol
Exact Mass589.16
IUPAC Name2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESNCC(=O)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23F6N3O2.C2HF3O2/c23-21(24,25)20(33,22(26,27)28)18-7-5-17(6-8-18)16-3-1-15(2-4-16)14-30-9-11-31(12-10-30)19(32)13-29;3-2(4,5)1(6)7/h1-8,33H,9-14,29H2;(H,6,7)
InChIKeyZLFIGGCMQFEUDP-UHFFFAOYSA-N
XLogP3.90
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.46
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 46829283
2-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 46829260
2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
CID 46891657
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 53239823
2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
CID 46943289
2-[4-[4-[[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 89215764
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 71471240
benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 126651869
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 51035448

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 46937204) is 2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is NCC(=O)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZLFIGGCMQFEUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3O2.C2HF3O2/c23-21(24,25)20(33,22(26,27)28)18-7-5-17(6-8-18)16-3-1-15(2-4-16)14-30-9-11-31(12-10-30)19(32)13-29;3-2(4,5)1(6)7/h1-8,33H,9-14,29H2;(H,6,7).
What are the key properties of 2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 589.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46937204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).