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

C20H22F4N2OS — CID 1476177

IUPAC(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESO[C@H](CSc1ccc(F)cc1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F4N2OS/c21-16-4-6-19(7-5-16)28-14-18(27)13-25-8-10-26(11-9-25)17-3-1-2-15(12-17)20(22,23)24/h1-7,12,18,27H,8-11,13-14H2/t18-/m0/s1
InChIKeyHVESAQPZCWPJRY-SFHVURJKSA-N
MW414.47 g/mol
LogP4.12
Rot. Bonds6

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

(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 1476177) has the molecular formula C20H22F4N2OS and a molecular weight of 414.47 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
PubChem CID1476177
Molecular FormulaC20H22F4N2OS
Molecular Weight414.47 g/mol
Exact Mass414.14
IUPAC Name(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESO[C@H](CSc1ccc(F)cc1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F4N2OS/c21-16-4-6-19(7-5-16)28-14-18(27)13-25-8-10-26(11-9-25)17-3-1-2-15(12-17)20(22,23)24/h1-7,12,18,27H,8-11,13-14H2/t18-/m0/s1
InChIKeyHVESAQPZCWPJRY-SFHVURJKSA-N
XLogP4.12
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol
CID 1476097
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
CID 6986717
(2S)-1-cyclopentyloxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 42588080
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-[4-(dimethylamino)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 71774827
1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 110181730
1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18592883
1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 1252724
(2S)-1-(2-chlorophenyl)sulfanyl-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1476156
(2R)-1-(3,4-dichlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1478990
5-[4-[1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one
CID 139880387

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (CID 1476177) is (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is O[C@H](CSc1ccc(F)cc1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is HVESAQPZCWPJRY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22F4N2OS/c21-16-4-6-19(7-5-16)28-14-18(27)13-25-8-10-26(11-9-25)17-3-1-2-15(12-17)20(22,23)24/h1-7,12,18,27H,8-11,13-14H2/t18-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 414.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 1476177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).