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

C23H19ClF3NO5 — CID 23132827

IUPAC2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H19ClF3NO5/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)
InChIKeyGAINKIUZSPVQBG-UHFFFAOYSA-N
MW481.85 g/mol
LogP5.56
Rot. Bonds7

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

2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 23132827) has the molecular formula C23H19ClF3NO5 and a molecular weight of 481.85 g/mol. Its IUPAC name is 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID23132827
Molecular FormulaC23H19ClF3NO5
Molecular Weight481.85 g/mol
Exact Mass481.09
IUPAC Name2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H19ClF3NO5/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)
InChIKeyGAINKIUZSPVQBG-UHFFFAOYSA-N
XLogP5.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.85
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 23132827) is 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is GAINKIUZSPVQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO5/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-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 481.85 g/mol, XLogP of 5.56, 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-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 23132827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).