[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate

C26H26F3N2O6PS — CID 25016202

IUPAC[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate
SMILESC[C@@]1(COP(=O)(O)O)NCCN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H26F3N2O6PS/c1-25(17-37-38(33,34)35)24(32)31(13-12-30-25)19-10-11-23(22(14-19)26(27,28)29)39-21-9-5-8-20(15-21)36-16-18-6-3-2-4-7-18/h2-11,14-15,30H,12-13,16-17H2,1H3,(H2,33,34,35)/t25-/m0/s1
InChIKeyUAPHLYWMWZUWPU-VWLOTQADSA-N
MW582.54 g/mol
LogP5.24
Rot. Bonds9

About [(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate

[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate (PubChem CID 25016202) has the molecular formula C26H26F3N2O6PS and a molecular weight of 582.54 g/mol. Its IUPAC name is [(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate
PubChem CID25016202
Molecular FormulaC26H26F3N2O6PS
Molecular Weight582.54 g/mol
Exact Mass582.12
IUPAC Name[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate
SMILESC[C@@]1(COP(=O)(O)O)NCCN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H26F3N2O6PS/c1-25(17-37-38(33,34)35)24(32)31(13-12-30-25)19-10-11-23(22(14-19)26(27,28)29)39-21-9-5-8-20(15-21)36-16-18-6-3-2-4-7-18/h2-11,14-15,30H,12-13,16-17H2,1H3,(H2,33,34,35)/t25-/m0/s1
InChIKeyUAPHLYWMWZUWPU-VWLOTQADSA-N
XLogP5.24
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate (CID 25016202) is [(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate is C[C@@]1(COP(=O)(O)O)NCCN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of [(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate?
The InChIKey is UAPHLYWMWZUWPU-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26F3N2O6PS/c1-25(17-37-38(33,34)35)24(32)31(13-12-30-25)19-10-11-23(22(14-19)26(27,28)29)39-21-9-5-8-20(15-21)36-16-18-6-3-2-4-7-18/h2-11,14-15,30H,12-13,16-17H2,1H3,(H2,33,34,35)/t25-/m0/s1.
What are the key properties of [(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate?
[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate has a molecular weight of 582.54 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 25016202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).