2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid

C27H27F3N2O3S — CID 25016723

IUPAC2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
SMILESC[C@]1(CC(=O)O)CN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)CCN1
InChIInChI=1S/C27H27F3N2O3S/c1-26(16-25(33)34)18-32(13-12-31-26)20-10-11-24(23(14-20)27(28,29)30)36-22-9-5-8-21(15-22)35-17-19-6-3-2-4-7-19/h2-11,14-15,31H,12-13,16-18H2,1H3,(H,33,34)/t26-/m0/s1
InChIKeySDAXDTSWNLEYHS-SANMLTNESA-N
MW516.59 g/mol
LogP6.08
Rot. Bonds8

About 2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid

2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid (PubChem CID 25016723) has the molecular formula C27H27F3N2O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
PubChem CID25016723
Molecular FormulaC27H27F3N2O3S
Molecular Weight516.59 g/mol
Exact Mass516.17
IUPAC Name2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
SMILESC[C@]1(CC(=O)O)CN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)CCN1
InChIInChI=1S/C27H27F3N2O3S/c1-26(16-25(33)34)18-32(13-12-31-26)20-10-11-24(23(14-20)27(28,29)30)36-22-9-5-8-21(15-22)35-17-19-6-3-2-4-7-19/h2-11,14-15,31H,12-13,16-18H2,1H3,(H,33,34)/t26-/m0/s1
InChIKeySDAXDTSWNLEYHS-SANMLTNESA-N
XLogP6.08
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid (CID 25016723) is 2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid is C[C@]1(CC(=O)O)CN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)CCN1.
What is the InChIKey of 2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid?
The InChIKey is SDAXDTSWNLEYHS-SANMLTNESA-N. The full InChI is InChI=1S/C27H27F3N2O3S/c1-26(16-25(33)34)18-32(13-12-31-26)20-10-11-24(23(14-20)27(28,29)30)36-22-9-5-8-21(15-22)35-17-19-6-3-2-4-7-19/h2-11,14-15,31H,12-13,16-18H2,1H3,(H,33,34)/t26-/m0/s1.
What are the key properties of 2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid?
2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid has a molecular weight of 516.59 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 25016723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).