2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

C26H35F3N2O2 — CID 171272277

IUPAC2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESCC(C)(C)c1cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H35F3N2O2/c1-24(2,3)20-15-18(16-21(23(20)32)25(4,5)6)22(31-13-11-30-12-14-31)17-7-9-19(10-8-17)33-26(27,28)29/h7-10,15-16,22,30,32H,11-14H2,1-6H3/t22-/m0/s1
InChIKeyBMVZFTKMUHHYHK-QFIPXVFZSA-N
MW464.57 g/mol
LogP5.88
Rot. Bonds4

About 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (PubChem CID 171272277) has the molecular formula C26H35F3N2O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
PubChem CID171272277
Molecular FormulaC26H35F3N2O2
Molecular Weight464.57 g/mol
Exact Mass464.27
IUPAC Name2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESCC(C)(C)c1cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H35F3N2O2/c1-24(2,3)20-15-18(16-21(23(20)32)25(4,5)6)22(31-13-11-30-12-14-31)17-7-9-19(10-8-17)33-26(27,28)29/h7-10,15-16,22,30,32H,11-14H2,1-6H3/t22-/m0/s1
InChIKeyBMVZFTKMUHHYHK-QFIPXVFZSA-N
XLogP5.88
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272278
2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171296503
1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287926
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275299
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol
CID 171287430
2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171291752
2-methoxy-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171294269

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (CID 171272277) is 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is CC(C)(C)c1cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The InChIKey is BMVZFTKMUHHYHK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35F3N2O2/c1-24(2,3)20-15-18(16-21(23(20)32)25(4,5)6)22(31-13-11-30-12-14-31)17-7-9-19(10-8-17)33-26(27,28)29/h7-10,15-16,22,30,32H,11-14H2,1-6H3/t22-/m0/s1.
What are the key properties of 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol has a molecular weight of 464.57 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is sourced from PubChem (CID 171272277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).