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

C26H23F3N2O4S — CID 143625256

IUPAC2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
SMILESO=C(O)CC1NCCN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H23F3N2O4S/c27-26(28,29)21-13-18(31-12-11-30-22(25(31)34)15-24(32)33)9-10-23(21)36-20-8-4-7-19(14-20)35-16-17-5-2-1-3-6-17/h1-10,13-14,22,30H,11-12,15-16H2,(H,32,33)
InChIKeyZHRHEPJBUIGIOI-UHFFFAOYSA-N
MW516.54 g/mol
LogP5.22
Rot. Bonds8

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

2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid (PubChem CID 143625256) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
PubChem CID143625256
Molecular FormulaC26H23F3N2O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC Name2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
SMILESO=C(O)CC1NCCN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H23F3N2O4S/c27-26(28,29)21-13-18(31-12-11-30-22(25(31)34)15-24(32)33)9-10-23(21)36-20-8-4-7-19(14-20)35-16-17-5-2-1-3-6-17/h1-10,13-14,22,30H,11-12,15-16H2,(H,32,33)
InChIKeyZHRHEPJBUIGIOI-UHFFFAOYSA-N
XLogP5.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-3-methyl-4-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]butanoic acid
CID 25015943
[(2R)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methanol
CID 25016198
(3S)-3-(hydroxymethyl)-3-methyl-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one
CID 25016200
[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]methyl dihydrogen phosphate
CID 25016202
2-[(2S)-2-methyl-3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
CID 25016466
2-[(2S)-2-methyl-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid
CID 25016723
(3S)-3-amino-3-methyl-4-[N-methyl-4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 25016727
(2S)-2-amino-3-hydroxy-N,2-dimethyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide
CID 25016973
(2S)-2-amino-3-hydroxy-2-methyl-N-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]propanamide
CID 25019808
2-[4-[4-(3-Phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid
CID 89296209
Butane;3-(hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one;phosphinous acid
CID 143625238
3-(Hydroxymethyl)-1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-one
CID 143625239

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid (CID 143625256) is 2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid is O=C(O)CC1NCCN(c2ccc(Sc3cccc(OCc4ccccc4)c3)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid?
The InChIKey is ZHRHEPJBUIGIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c27-26(28,29)21-13-18(31-12-11-30-22(25(31)34)15-24(32)33)9-10-23(21)36-20-8-4-7-19(14-20)35-16-17-5-2-1-3-6-17/h1-10,13-14,22,30H,11-12,15-16H2,(H,32,33).
What are the key properties of 2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid?
2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid has a molecular weight of 516.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 143625256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).