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

C23H18ClF4NO4 — CID 23132809

IUPAC2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C23H18ClF4NO4/c1-22(2,21(31)32)29-20(30)16-10-17(24)14-5-3-4-6-15(14)19(16)33-11-12-7-8-13(9-18(12)25)23(26,27)28/h3-10H,11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyBAHIKJSGMOTENR-UHFFFAOYSA-N
MW483.85 g/mol
LogP5.82
Rot. Bonds6

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

2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 23132809) has the molecular formula C23H18ClF4NO4 and a molecular weight of 483.85 g/mol. Its IUPAC name is 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID23132809
Molecular FormulaC23H18ClF4NO4
Molecular Weight483.85 g/mol
Exact Mass483.09
IUPAC Name2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C23H18ClF4NO4/c1-22(2,21(31)32)29-20(30)16-10-17(24)14-5-3-4-6-15(14)19(16)33-11-12-7-8-13(9-18(12)25)23(26,27)28/h3-10H,11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyBAHIKJSGMOTENR-UHFFFAOYSA-N
XLogP5.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 55.82
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-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 23132809) is 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1F)C(=O)O.
What is the InChIKey of 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is BAHIKJSGMOTENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4NO4/c1-22(2,21(31)32)29-20(30)16-10-17(24)14-5-3-4-6-15(14)19(16)33-11-12-7-8-13(9-18(12)25)23(26,27)28/h3-10H,11H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 483.85 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 23132809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).