2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid

C24H20F5NO4 — CID 11634385

IUPAC2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(F)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C24H20F5NO4/c1-3-23(2,22(32)33)30-21(31)17-11-19(26)15-6-4-5-7-16(15)20(17)34-12-13-8-9-14(10-18(13)25)24(27,28)29/h4-11H,3,12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyDUTBRXAVYTZHLV-UHFFFAOYSA-N
MW481.42 g/mol
LogP5.70
Rot. Bonds7

About 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid

2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 11634385) has the molecular formula C24H20F5NO4 and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
PubChem CID11634385
Molecular FormulaC24H20F5NO4
Molecular Weight481.42 g/mol
Exact Mass481.13
IUPAC Name2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(F)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C24H20F5NO4/c1-3-23(2,22(32)33)30-21(31)17-11-19(26)15-6-4-5-7-16(15)20(17)34-12-13-8-9-14(10-18(13)25)24(27,28)29/h4-11H,3,12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyDUTBRXAVYTZHLV-UHFFFAOYSA-N
XLogP5.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid (CID 11634385) is 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cc(F)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1F)C(=O)O.
What is the InChIKey of 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is DUTBRXAVYTZHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5NO4/c1-3-23(2,22(32)33)30-21(31)17-11-19(26)15-6-4-5-7-16(15)20(17)34-12-13-8-9-14(10-18(13)25)24(27,28)29/h4-11H,3,12H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 481.42 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 11634385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).