(2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C21H24ClF3N2O2 — CID 71570780

IUPAC(2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESO[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24ClF3N2O2/c22-18-3-1-2-16(12-18)13-26-8-10-27(11-9-26)14-19(28)15-29-20-6-4-17(5-7-20)21(23,24)25/h1-7,12,19,28H,8-11,13-15H2/t19-/m1/s1
InChIKeyPVZHKJWRHDKDQQ-LJQANCHMSA-N
MW428.88 g/mol
LogP3.92
Rot. Bonds7

About (2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

(2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 71570780) has the molecular formula C21H24ClF3N2O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is (2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID71570780
Molecular FormulaC21H24ClF3N2O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC Name(2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESO[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24ClF3N2O2/c22-18-3-1-2-16(12-18)13-26-8-10-27(11-9-26)14-19(28)15-29-20-6-4-17(5-7-20)21(23,24)25/h1-7,12,19,28H,8-11,13-15H2/t19-/m1/s1
InChIKeyPVZHKJWRHDKDQQ-LJQANCHMSA-N
XLogP3.92
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
(2R)-1-(4-chlorophenoxy)-3-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 66550775
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343
[4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone
CID 28822766
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549917

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 71570780) is (2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is O[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is PVZHKJWRHDKDQQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24ClF3N2O2/c22-18-3-1-2-16(12-18)13-26-8-10-27(11-9-26)14-19(28)15-29-20-6-4-17(5-7-20)21(23,24)25/h1-7,12,19,28H,8-11,13-15H2/t19-/m1/s1.
What are the key properties of (2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
(2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 428.88 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 71570780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).