3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol

C22H28F3N3O — CID 166105707

IUPAC3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol
SMILESNC(Cc1ccccc1)C(O)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H28F3N3O/c23-22(24,25)19-8-6-18(7-9-19)15-27-10-12-28(13-11-27)16-21(29)20(26)14-17-4-2-1-3-5-17/h1-9,20-21,29H,10-16,26H2
InChIKeyPIQIPWJVTALDDC-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.75
Rot. Bonds7

About 3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol

3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol (PubChem CID 166105707) has the molecular formula C22H28F3N3O and a molecular weight of 407.48 g/mol. Its IUPAC name is 3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol.

Molecular Properties

Compound Name3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol
PubChem CID166105707
Molecular FormulaC22H28F3N3O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol
SMILESNC(Cc1ccccc1)C(O)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H28F3N3O/c23-22(24,25)19-8-6-18(7-9-19)15-27-10-12-28(13-11-27)16-21(29)20(26)14-17-4-2-1-3-5-17/h1-9,20-21,29H,10-16,26H2
InChIKeyPIQIPWJVTALDDC-UHFFFAOYSA-N
XLogP2.75
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 66549168
(2S,3R)-3-amino-1-morpholin-4-yl-4-phenylbutan-2-ol;sulfane;dihydrochloride
CID 161196284
1-(2-methoxy-2-phenylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171335225
3-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-phenylbutan-2-ol
CID 22351223
1-(4-benzylpiperazin-1-yl)-3-methylbutan-2-amine
CID 43199540
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718
(1R,2S)-1-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171261024
(2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride
CID 86748768
1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
CID 42572867
1-[(E)-3-phenylprop-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1067952
1-(4-benzylpiperazin-1-yl)-3-chloropropan-2-ol
CID 11777838
1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 63386669

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol?
The IUPAC name of 3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol (CID 166105707) is 3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol.
What is the SMILES notation for 3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol?
The canonical SMILES for 3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol is NC(Cc1ccccc1)C(O)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol?
The InChIKey is PIQIPWJVTALDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O/c23-22(24,25)19-8-6-18(7-9-19)15-27-10-12-28(13-11-27)16-21(29)20(26)14-17-4-2-1-3-5-17/h1-9,20-21,29H,10-16,26H2.
What are the key properties of 3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol?
3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol has a molecular weight of 407.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol is sourced from PubChem (CID 166105707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).