2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

C23H19ClF3NO4S — CID 23132876

IUPAC2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H19ClF3NO4S/c1-22(2,21(30)31)28-20(29)17-11-18(24)15-5-3-4-6-16(15)19(17)32-12-13-7-9-14(10-8-13)33-23(25,26)27/h3-11H,12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyMTTDZPMMZJRIJA-UHFFFAOYSA-N
MW497.92 g/mol
LogP6.28
Rot. Bonds7

About 2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 23132876) has the molecular formula C23H19ClF3NO4S and a molecular weight of 497.92 g/mol. Its IUPAC name is 2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID23132876
Molecular FormulaC23H19ClF3NO4S
Molecular Weight497.92 g/mol
Exact Mass497.07
IUPAC Name2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H19ClF3NO4S/c1-22(2,21(30)31)28-20(29)17-11-18(24)15-5-3-4-6-16(15)19(17)32-12-13-7-9-14(10-8-13)33-23(25,26)27/h3-11H,12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyMTTDZPMMZJRIJA-UHFFFAOYSA-N
XLogP6.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.92
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 11648395
2-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 58370287
2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 23132856
2-[[1-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 58370252
2-methyl-2-[[1-[(4-methylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 11675248
2-[[4-fluoro-1-(quinolin-2-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 11546509
1-[(4-chloro-1-phenylmethoxynaphthalene-2-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 58370152
3-[[4-fluoro-1-[[4-(3,3,3-trifluoropropyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 162552188
2-[[1-[3-(4-chlorophenyl)propoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 24769440
3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 143253267
tert-butyl 2-[(4-chloro-1-hydroxynaphthalene-2-carbonyl)amino]-2-methylpropanoate
CID 66701166
2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
CID 141145298

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 23132876) is 2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is MTTDZPMMZJRIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO4S/c1-22(2,21(30)31)28-20(29)17-11-18(24)15-5-3-4-6-16(15)19(17)32-12-13-7-9-14(10-8-13)33-23(25,26)27/h3-11H,12H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 497.92 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 23132876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).