(2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol

C20H23F3N2OS — CID 1476097

IUPAC(2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol
SMILESO[C@@H](CSc1cccc(C(F)(F)F)c1)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H23F3N2OS/c21-20(22,23)16-5-4-8-19(13-16)27-15-18(26)14-24-9-11-25(12-10-24)17-6-2-1-3-7-17/h1-8,13,18,26H,9-12,14-15H2/t18-/m1/s1
InChIKeyXDDLHMKHKYUMKX-GOSISDBHSA-N
MW396.48 g/mol
LogP3.98
Rot. Bonds6

About (2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol

(2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol (PubChem CID 1476097) has the molecular formula C20H23F3N2OS and a molecular weight of 396.48 g/mol. Its IUPAC name is (2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol
PubChem CID1476097
Molecular FormulaC20H23F3N2OS
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name(2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol
SMILESO[C@@H](CSc1cccc(C(F)(F)F)c1)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H23F3N2OS/c21-20(22,23)16-5-4-8-19(13-16)27-15-18(26)14-24-9-11-25(12-10-24)17-6-2-1-3-7-17/h1-8,13,18,26H,9-12,14-15H2/t18-/m1/s1
InChIKeyXDDLHMKHKYUMKX-GOSISDBHSA-N
XLogP3.98
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 1476177
(2R)-1-(3,4-dichlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1478990
(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 92856413
N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide
CID 4222798
1-(2-phenylpropoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18884587
1-(1-phenylpropoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18807491
1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
CID 2795663
(2R)-1-(3-chlorophenyl)sulfanyl-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1476137
1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 1252724
(2S)-1-cyclopentyloxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 42588080
1-[(2-chlorophenyl)methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 55346466
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
CID 6986717

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol?
The IUPAC name of (2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol (CID 1476097) is (2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol.
What is the SMILES notation for (2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol?
The canonical SMILES for (2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol is O[C@@H](CSc1cccc(C(F)(F)F)c1)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol?
The InChIKey is XDDLHMKHKYUMKX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23F3N2OS/c21-20(22,23)16-5-4-8-19(13-16)27-15-18(26)14-24-9-11-25(12-10-24)17-6-2-1-3-7-17/h1-8,13,18,26H,9-12,14-15H2/t18-/m1/s1.
What are the key properties of (2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol?
(2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol has a molecular weight of 396.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 1476097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).