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

C24H20ClF4NO4 — CID 23132777

IUPAC2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C24H20ClF4NO4/c1-3-23(2,22(32)33)30-21(31)17-11-18(25)15-6-4-5-7-16(15)20(17)34-12-13-8-9-14(10-19(13)26)24(27,28)29/h4-11H,3,12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyVVTTWYVRBSWGFT-UHFFFAOYSA-N
MW497.87 g/mol
LogP6.21
Rot. Bonds7

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

2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 23132777) has the molecular formula C24H20ClF4NO4 and a molecular weight of 497.87 g/mol. Its IUPAC name is 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
PubChem CID23132777
Molecular FormulaC24H20ClF4NO4
Molecular Weight497.87 g/mol
Exact Mass497.10
IUPAC Name2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C24H20ClF4NO4/c1-3-23(2,22(32)33)30-21(31)17-11-18(25)15-6-4-5-7-16(15)20(17)34-12-13-8-9-14(10-19(13)26)24(27,28)29/h4-11H,3,12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyVVTTWYVRBSWGFT-UHFFFAOYSA-N
XLogP6.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.87
LogP ≤ 56.21
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-methylbutanoic acid?
The IUPAC name of 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid (CID 23132777) is 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid is CCC(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-methylbutanoic acid?
The InChIKey is VVTTWYVRBSWGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4NO4/c1-3-23(2,22(32)33)30-21(31)17-11-18(25)15-6-4-5-7-16(15)20(17)34-12-13-8-9-14(10-19(13)26)24(27,28)29/h4-11H,3,12H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
2-[[4-chloro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 497.87 g/mol, XLogP of 6.21, 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-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 23132777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).