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

C20H23F4N2OS+ — CID 6986717

IUPAC(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
SMILESO[C@H](CSc1ccc(F)cc1)C[NH+]1CCN(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/p+1/t18-/m0/s1
InChIKeyHVESAQPZCWPJRY-SFHVURJKSA-O
MW415.48 g/mol
LogP2.70
Rot. Bonds6

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

(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 6986717) has the molecular formula C20H23F4N2OS+ and a molecular weight of 415.48 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
PubChem CID6986717
Molecular FormulaC20H23F4N2OS+
Molecular Weight415.48 g/mol
Exact Mass415.15
IUPAC Name(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
SMILESO[C@H](CSc1ccc(F)cc1)C[NH+]1CCN(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/p+1/t18-/m0/s1
InChIKeyHVESAQPZCWPJRY-SFHVURJKSA-O
XLogP2.70
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-fluorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6986666
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 1476177
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 6986712
(2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6986660
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
(2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol
CID 1476097
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7125783
(1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol
CID 2025636
1-(naphthalen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961989
1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6983028
N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548223
N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548238

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol (CID 6986717) is (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol is O[C@H](CSc1ccc(F)cc1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is HVESAQPZCWPJRY-SFHVURJKSA-O. 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/p+1/t18-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol?
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 415.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 6986717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).