2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid

C21H24F3N2O2PS — CID 143144781

IUPAC2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(SN2CCN(c3ccc(C(F)(F)F)c(P)c3)[C@H](C)C2)c1
InChIInChI=1S/C21H24F3N2O2PS/c1-13-7-15(10-20(27)28)9-17(8-13)30-25-5-6-26(14(2)12-25)16-3-4-18(19(29)11-16)21(22,23)24/h3-4,7-9,11,14H,5-6,10,12,29H2,1-2H3,(H,27,28)/t14-/m1/s1
InChIKeyVFBRDJICDSLKKF-CQSZACIVSA-N
MW456.47 g/mol
LogP4.36
Rot. Bonds5

About 2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid

2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid (PubChem CID 143144781) has the molecular formula C21H24F3N2O2PS and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid
PubChem CID143144781
Molecular FormulaC21H24F3N2O2PS
Molecular Weight456.47 g/mol
Exact Mass456.12
IUPAC Name2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(SN2CCN(c3ccc(C(F)(F)F)c(P)c3)[C@H](C)C2)c1
InChIInChI=1S/C21H24F3N2O2PS/c1-13-7-15(10-20(27)28)9-17(8-13)30-25-5-6-26(14(2)12-25)16-3-4-18(19(29)11-16)21(22,23)24/h3-4,7-9,11,14H,5-6,10,12,29H2,1-2H3,(H,27,28)/t14-/m1/s1
InChIKeyVFBRDJICDSLKKF-CQSZACIVSA-N
XLogP4.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 72629799
2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 72629806
2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 70999430
2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 70999355
3-methyl-4-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17381843
2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid
CID 143445689
2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 69184024
2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600
[5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium
CID 143144519
2-[3,4-bis(trifluoromethyl)phenyl]acetic acid
CID 88925374
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3322632

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid (CID 143144781) is 2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(SN2CCN(c3ccc(C(F)(F)F)c(P)c3)[C@H](C)C2)c1.
What is the InChIKey of 2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid?
The InChIKey is VFBRDJICDSLKKF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24F3N2O2PS/c1-13-7-15(10-20(27)28)9-17(8-13)30-25-5-6-26(14(2)12-25)16-3-4-18(19(29)11-16)21(22,23)24/h3-4,7-9,11,14H,5-6,10,12,29H2,1-2H3,(H,27,28)/t14-/m1/s1.
What are the key properties of 2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid?
2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid has a molecular weight of 456.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(3R)-3-methyl-4-[3-phosphanyl-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 143144781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).