2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid

C27H28F3NO4S — CID 89364931

IUPAC2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
SMILESCSN(Cc1ccc(C(F)(F)F)cc1)Cc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIInChI=1S/C27H28F3NO4S/c1-18-14-23(12-13-24(18)35-26(2,3)25(32)33)34-22-7-5-6-20(15-22)17-31(36-4)16-19-8-10-21(11-9-19)27(28,29)30/h5-15H,16-17H2,1-4H3,(H,32,33)
InChIKeyCXGGGGJLCUWAMO-UHFFFAOYSA-N
MW519.59 g/mol
LogP7.33
Rot. Bonds10

About 2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid (PubChem CID 89364931) has the molecular formula C27H28F3NO4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
PubChem CID89364931
Molecular FormulaC27H28F3NO4S
Molecular Weight519.59 g/mol
Exact Mass519.17
IUPAC Name2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
SMILESCSN(Cc1ccc(C(F)(F)F)cc1)Cc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIInChI=1S/C27H28F3NO4S/c1-18-14-23(12-13-24(18)35-26(2,3)25(32)33)34-22-7-5-6-20(15-22)17-31(36-4)16-19-8-10-21(11-9-19)27(28,29)30/h5-15H,16-17H2,1-4H3,(H,32,33)
InChIKeyCXGGGGJLCUWAMO-UHFFFAOYSA-N
XLogP7.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 58853682
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641
2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
CID 69115845
2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853612
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58906979
2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid
CID 10228377
2-methyl-2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-yloxy]phenoxy]propanoic acid
CID 10278247
2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid
CID 11569620
ethyl 2-methyl-2-[2-methyl-4-[[(4-methylphenyl)methyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]phenoxy]propanoate
CID 58622899
2-methyl-2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]methoxy]phenoxy]propanoic acid
CID 11317706
2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 69115073

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid (CID 89364931) is 2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid is CSN(Cc1ccc(C(F)(F)F)cc1)Cc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid?
The InChIKey is CXGGGGJLCUWAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4S/c1-18-14-23(12-13-24(18)35-26(2,3)25(32)33)34-22-7-5-6-20(15-22)17-31(36-4)16-19-8-10-21(11-9-19)27(28,29)30/h5-15H,16-17H2,1-4H3,(H,32,33).
What are the key properties of 2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid has a molecular weight of 519.59 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid is sourced from PubChem (CID 89364931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).