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

C24H21ClF3NO4 — CID 11712719

IUPAC2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H21ClF3NO4/c1-3-23(2,22(31)32)29-21(30)18-12-19(25)16-6-4-5-7-17(16)20(18)33-13-14-8-10-15(11-9-14)24(26,27)28/h4-12H,3,13H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyYIGHVIAGJXLHNV-UHFFFAOYSA-N
MW479.88 g/mol
LogP6.07
Rot. Bonds7

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

2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 11712719) has the molecular formula C24H21ClF3NO4 and a molecular weight of 479.88 g/mol. Its IUPAC name is 2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
PubChem CID11712719
Molecular FormulaC24H21ClF3NO4
Molecular Weight479.88 g/mol
Exact Mass479.11
IUPAC Name2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H21ClF3NO4/c1-3-23(2,22(31)32)29-21(30)18-12-19(25)16-6-4-5-7-17(16)20(18)33-13-14-8-10-15(11-9-14)24(26,27)28/h4-12H,3,13H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyYIGHVIAGJXLHNV-UHFFFAOYSA-N
XLogP6.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.88
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid (CID 11712719) is 2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is YIGHVIAGJXLHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO4/c1-3-23(2,22(31)32)29-21(30)18-12-19(25)16-6-4-5-7-17(16)20(18)33-13-14-8-10-15(11-9-14)24(26,27)28/h4-12H,3,13H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 479.88 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 11712719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).