[(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol

C26H27F3N2O2S — CID 25016198

IUPAC[(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol
SMILESC[C@]1(CO)CN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)CCN1
InChIInChI=1S/C26H27F3N2O2S/c1-25(18-32)17-31(13-12-30-25)20-10-11-24(23(14-20)26(27,28)29)34-22-9-5-8-21(15-22)33-16-19-6-3-2-4-7-19/h2-11,14-15,30,32H,12-13,16-18H2,1H3/t25-/m1/s1
InChIKeyYPFUSBOCINKFET-RUZDIDTESA-N
MW488.58 g/mol
LogP5.60
Rot. Bonds7

About [(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol

[(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol (PubChem CID 25016198) has the molecular formula C26H27F3N2O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is [(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol
PubChem CID25016198
Molecular FormulaC26H27F3N2O2S
Molecular Weight488.58 g/mol
Exact Mass488.17
IUPAC Name[(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol
SMILESC[C@]1(CO)CN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)CCN1
InChIInChI=1S/C26H27F3N2O2S/c1-25(18-32)17-31(13-12-30-25)20-10-11-24(23(14-20)26(27,28)29)34-22-9-5-8-21(15-22)33-16-19-6-3-2-4-7-19/h2-11,14-15,30,32H,12-13,16-18H2,1H3/t25-/m1/s1
InChIKeyYPFUSBOCINKFET-RUZDIDTESA-N
XLogP5.60
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol?
The IUPAC name of [(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol (CID 25016198) is [(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol.
What is the SMILES notation for [(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol?
The canonical SMILES for [(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol is C[C@]1(CO)CN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)CCN1.
What is the InChIKey of [(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol?
The InChIKey is YPFUSBOCINKFET-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27F3N2O2S/c1-25(18-32)17-31(13-12-30-25)20-10-11-24(23(14-20)26(27,28)29)34-22-9-5-8-21(15-22)33-16-19-6-3-2-4-7-19/h2-11,14-15,30,32H,12-13,16-18H2,1H3/t25-/m1/s1.
What are the key properties of [(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol?
[(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol has a molecular weight of 488.58 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol is sourced from PubChem (CID 25016198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).