2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid

C22H26F3NO3S2 — CID 89104383

IUPAC2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid
SMILESCCCN(C[C@@H](C)Sc1ccc(OCC(=O)O)c(C)c1)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO3S2/c1-4-11-26(31-18-7-5-17(6-8-18)22(23,24)25)13-16(3)30-19-9-10-20(15(2)12-19)29-14-21(27)28/h5-10,12,16H,4,11,13-14H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyVJKPMTUBGPPWNJ-MRXNPFEDSA-N
MW473.58 g/mol
LogP6.38
Rot. Bonds11

About 2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid (PubChem CID 89104383) has the molecular formula C22H26F3NO3S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid
PubChem CID89104383
Molecular FormulaC22H26F3NO3S2
Molecular Weight473.58 g/mol
Exact Mass473.13
IUPAC Name2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid
SMILESCCCN(C[C@@H](C)Sc1ccc(OCC(=O)O)c(C)c1)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO3S2/c1-4-11-26(31-18-7-5-17(6-8-18)22(23,24)25)13-16(3)30-19-9-10-20(15(2)12-19)29-14-21(27)28/h5-10,12,16H,4,11,13-14H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyVJKPMTUBGPPWNJ-MRXNPFEDSA-N
XLogP6.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
CID 68745823
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate
CID 58713127
2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
CID 68743025
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11576803
2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid
CID 59193101
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid (CID 89104383) is 2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid is CCCN(C[C@@H](C)Sc1ccc(OCC(=O)O)c(C)c1)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid?
The InChIKey is VJKPMTUBGPPWNJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26F3NO3S2/c1-4-11-26(31-18-7-5-17(6-8-18)22(23,24)25)13-16(3)30-19-9-10-20(15(2)12-19)29-14-21(27)28/h5-10,12,16H,4,11,13-14H2,1-3H3,(H,27,28)/t16-/m1/s1.
What are the key properties of 2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid has a molecular weight of 473.58 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 89104383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).