2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid

C23H21F3N2O5 — CID 11648317

IUPAC2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(OCC(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C23H21F3N2O5/c1-22(2,21(30)31)28-20(29)17-9-8-15-5-3-4-6-16(15)19(17)32-12-14-7-10-18(27-11-14)33-13-23(24,25)26/h3-11H,12-13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyZIRBYRHSLDPCSX-UHFFFAOYSA-N
MW462.42 g/mol
LogP4.35
Rot. Bonds8

About 2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid

2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 11648317) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
PubChem CID11648317
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(OCC(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C23H21F3N2O5/c1-22(2,21(30)31)28-20(29)17-9-8-15-5-3-4-6-16(15)19(17)32-12-14-7-10-18(27-11-14)33-13-23(24,25)26/h3-11H,12-13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyZIRBYRHSLDPCSX-UHFFFAOYSA-N
XLogP4.35
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid (CID 11648317) is 2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid is CC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(OCC(F)(F)F)nc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is ZIRBYRHSLDPCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-22(2,21(30)31)28-20(29)17-9-8-15-5-3-4-6-16(15)19(17)32-12-14-7-10-18(27-11-14)33-13-23(24,25)26/h3-11H,12-13H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 462.42 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11648317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).