2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde

C33H31F3N2O — CID 87707703

IUPAC2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde
SMILESO=CC(c1ccccc1)N1CCN(Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C33H31F3N2O/c34-33(35,36)31-14-8-7-13-30(31)27-17-15-26(16-18-27)22-37-19-20-38(32(24-39)28-11-5-2-6-12-28)29(23-37)21-25-9-3-1-4-10-25/h1-18,24,29,32H,19-23H2/t29-,32?/m0/s1
InChIKeyKPELWFNCBSLVCW-QGFKTNLFSA-N
MW528.62 g/mol
LogP7.04
Rot. Bonds8

About 2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde

2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde (PubChem CID 87707703) has the molecular formula C33H31F3N2O and a molecular weight of 528.62 g/mol. Its IUPAC name is 2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde.

Molecular Properties

Compound Name2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde
PubChem CID87707703
Molecular FormulaC33H31F3N2O
Molecular Weight528.62 g/mol
Exact Mass528.24
IUPAC Name2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde
SMILESO=CC(c1ccccc1)N1CCN(Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C33H31F3N2O/c34-33(35,36)31-14-8-7-13-30(31)27-17-15-26(16-18-27)22-37-19-20-38(32(24-39)28-11-5-2-6-12-28)29(23-37)21-25-9-3-1-4-10-25/h1-18,24,29,32H,19-23H2/t29-,32?/m0/s1
InChIKeyKPELWFNCBSLVCW-QGFKTNLFSA-N
XLogP7.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-benzyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine;[(2R)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-phenylmethanone
CID 160679268
2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1-oxide
CID 69057203
(2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde
CID 135348226
N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide
CID 69150558
1-methyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 158531265
[(2E)-2-benzylidene-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-phenylmethanone
CID 163662907
N,N-dimethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 159313660
(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
CID 159211932
4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
CID 161400390
2-(1,4-dibenzylpiperazin-2-yl)acetaldehyde
CID 22709781
2-[(2S)-1,4-dibenzylpiperazin-2-yl]-1-phenylethanol
CID 58860688
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 159363234

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde?
The IUPAC name of 2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde (CID 87707703) is 2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde.
What is the SMILES notation for 2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde?
The canonical SMILES for 2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde is O=CC(c1ccccc1)N1CCN(Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde?
The InChIKey is KPELWFNCBSLVCW-QGFKTNLFSA-N. The full InChI is InChI=1S/C33H31F3N2O/c34-33(35,36)31-14-8-7-13-30(31)27-17-15-26(16-18-27)22-37-19-20-38(32(24-39)28-11-5-2-6-12-28)29(23-37)21-25-9-3-1-4-10-25/h1-18,24,29,32H,19-23H2/t29-,32?/m0/s1.
What are the key properties of 2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde?
2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde has a molecular weight of 528.62 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-2-phenylacetaldehyde is sourced from PubChem (CID 87707703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).