(3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one

C26H25F3N2O3S — CID 25016200

IUPAC(3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one
SMILESC[C@@]1(CO)NCCN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H25F3N2O3S/c1-25(17-32)24(33)31(13-12-30-25)19-10-11-23(22(14-19)26(27,28)29)35-21-9-5-8-20(15-21)34-16-18-6-3-2-4-7-18/h2-11,14-15,30,32H,12-13,16-17H2,1H3/t25-/m0/s1
InChIKeyWDDOGDFIBPLWCQ-VWLOTQADSA-N
MW502.56 g/mol
LogP5.12
Rot. Bonds7

About (3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one

(3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one (PubChem CID 25016200) has the molecular formula C26H25F3N2O3S and a molecular weight of 502.56 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one
PubChem CID25016200
Molecular FormulaC26H25F3N2O3S
Molecular Weight502.56 g/mol
Exact Mass502.15
IUPAC Name(3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one
SMILESC[C@@]1(CO)NCCN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H25F3N2O3S/c1-25(17-32)24(33)31(13-12-30-25)19-10-11-23(22(14-19)26(27,28)29)35-21-9-5-8-20(15-21)34-16-18-6-3-2-4-7-18/h2-11,14-15,30,32H,12-13,16-17H2,1H3/t25-/m0/s1
InChIKeyWDDOGDFIBPLWCQ-VWLOTQADSA-N
XLogP5.12
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one?
The IUPAC name of (3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one (CID 25016200) is (3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one?
The canonical SMILES for (3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one is C[C@@]1(CO)NCCN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of (3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one?
The InChIKey is WDDOGDFIBPLWCQ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25F3N2O3S/c1-25(17-32)24(33)31(13-12-30-25)19-10-11-23(22(14-19)26(27,28)29)35-21-9-5-8-20(15-21)34-16-18-6-3-2-4-7-18/h2-11,14-15,30,32H,12-13,16-17H2,1H3/t25-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one?
(3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one has a molecular weight of 502.56 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one is sourced from PubChem (CID 25016200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).