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

C21H24ClF3N2O — CID 66549168

IUPAC(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
SMILESO[C@@H](Cc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClF3N2O/c22-19-7-3-17(4-8-19)14-26-9-11-27(12-10-26)15-20(28)13-16-1-5-18(6-2-16)21(23,24)25/h1-8,20,28H,9-15H2/t20-/m0/s1
InChIKeyNAHRDCUSIZGUSA-FQEVSTJZSA-N
MW412.88 g/mol
LogP4.08
Rot. Bonds6

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

(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 66549168) has the molecular formula C21H24ClF3N2O and a molecular weight of 412.88 g/mol. Its IUPAC name is (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID66549168
Molecular FormulaC21H24ClF3N2O
Molecular Weight412.88 g/mol
Exact Mass412.15
IUPAC Name(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
SMILESO[C@@H](Cc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClF3N2O/c22-19-7-3-17(4-8-19)14-26-9-11-27(12-10-26)15-20(28)13-16-1-5-18(6-2-16)21(23,24)25/h1-8,20,28H,9-15H2/t20-/m0/s1
InChIKeyNAHRDCUSIZGUSA-FQEVSTJZSA-N
XLogP4.08
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol with MolForge

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Related Compounds

3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol
CID 166105707
(2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 71570780
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-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 63386669
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanol
CID 69054072
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
(2R)-1-[4-[(2R)-2-hydroxy-3-phenylpropyl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 92573641
1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 4729532
1,3-bis(4-chlorophenyl)propan-2-ol
CID 19824078

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol (CID 66549168) is (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol is O[C@@H](Cc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is NAHRDCUSIZGUSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24ClF3N2O/c22-19-7-3-17(4-8-19)14-26-9-11-27(12-10-26)15-20(28)13-16-1-5-18(6-2-16)21(23,24)25/h1-8,20,28H,9-15H2/t20-/m0/s1.
What are the key properties of (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol?
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 412.88 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 66549168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).