2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

C23H20ClF3N2O4 — CID 23132826

IUPAC2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(Oc1c(C(=O)NC(C)(C)C(=O)O)cc(Cl)c2ccccc12)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H20ClF3N2O4/c1-12(13-8-9-18(28-11-13)23(25,26)27)33-19-15-7-5-4-6-14(15)17(24)10-16(19)20(30)29-22(2,3)21(31)32/h4-12H,1-3H3,(H,29,30)(H,31,32)
InChIKeyJIWCEJKGXKJWMG-UHFFFAOYSA-N
MW480.87 g/mol
LogP5.64
Rot. Bonds6

About 2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 23132826) has the molecular formula C23H20ClF3N2O4 and a molecular weight of 480.87 g/mol. Its IUPAC name is 2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID23132826
Molecular FormulaC23H20ClF3N2O4
Molecular Weight480.87 g/mol
Exact Mass480.11
IUPAC Name2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(Oc1c(C(=O)NC(C)(C)C(=O)O)cc(Cl)c2ccccc12)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H20ClF3N2O4/c1-12(13-8-9-18(28-11-13)23(25,26)27)33-19-15-7-5-4-6-14(15)17(24)10-16(19)20(30)29-22(2,3)21(31)32/h4-12H,1-3H3,(H,29,30)(H,31,32)
InChIKeyJIWCEJKGXKJWMG-UHFFFAOYSA-N
XLogP5.64
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.87
LogP ≤ 55.64
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-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 23132826) is 2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CC(Oc1c(C(=O)NC(C)(C)C(=O)O)cc(Cl)c2ccccc12)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is JIWCEJKGXKJWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O4/c1-12(13-8-9-18(28-11-13)23(25,26)27)33-19-15-7-5-4-6-14(15)17(24)10-16(19)20(30)29-22(2,3)21(31)32/h4-12H,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 480.87 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 23132826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).