(3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine

C22H27F3N2 — CID 58665831

IUPAC(3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCC(C)(C)[C@H]1CN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CCN1
InChIInChI=1S/C22H27F3N2/c1-21(2,3)19-15-27(14-13-26-19)20(16-7-5-4-6-8-16)17-9-11-18(12-10-17)22(23,24)25/h4-12,19-20,26H,13-15H2,1-3H3/t19-,20?/m1/s1
InChIKeyQADGLAZDGRWWGI-FIWHBWSRSA-N
MW376.47 g/mol
LogP5.11
Rot. Bonds3

About (3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine

(3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 58665831) has the molecular formula C22H27F3N2 and a molecular weight of 376.47 g/mol. Its IUPAC name is (3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name(3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID58665831
Molecular FormulaC22H27F3N2
Molecular Weight376.47 g/mol
Exact Mass376.21
IUPAC Name(3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCC(C)(C)[C@H]1CN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CCN1
InChIInChI=1S/C22H27F3N2/c1-21(2,3)19-15-27(14-13-26-19)20(16-7-5-4-6-8-16)17-9-11-18(12-10-17)22(23,24)25/h4-12,19-20,26H,13-15H2,1-3H3/t19-,20?/m1/s1
InChIKeyQADGLAZDGRWWGI-FIWHBWSRSA-N
XLogP5.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine
CID 142219724
3-methyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]azetidine
CID 162572290
1-[(4-phenylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 3939194
3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine
CID 64926136
3-tert-butyl-1-(2,2-difluoro-2-phenylethyl)piperazine
CID 116790757
3-tert-butyl-1-(2-methyl-1-thiophen-2-ylpropyl)piperazine
CID 64952508
3-methyl-1-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine
CID 176717060
(3R)-1-[(3-bromophenyl)-phenylmethyl]-3-methylpiperazine
CID 68931032
1-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4646092
1-[(2,6-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 3973215
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
1-[bis[4-(difluoromethyl)phenyl]methyl]-3-methylpiperazine
CID 170615246

Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of (3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine (CID 58665831) is (3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for (3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for (3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine is CC(C)(C)[C@H]1CN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CCN1.
What is the InChIKey of (3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is QADGLAZDGRWWGI-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H27F3N2/c1-21(2,3)19-15-27(14-13-26-19)20(16-7-5-4-6-8-16)17-9-11-18(12-10-17)22(23,24)25/h4-12,19-20,26H,13-15H2,1-3H3/t19-,20?/m1/s1.
What are the key properties of (3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine?
(3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 376.47 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 58665831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).