2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid

C22H23F3N2O4 — CID 25027860

IUPAC2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1OCc1ccc(C(F)(F)F)nc1)CCCC2)C(=O)O
InChIInChI=1S/C22H23F3N2O4/c1-21(2,20(29)30)27-19(28)16-9-8-14-5-3-4-6-15(14)18(16)31-12-13-7-10-17(26-11-13)22(23,24)25/h7-11H,3-6,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyBLLBQUUXNAAFQL-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.15
Rot. Bonds6

About 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid

2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 25027860) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
PubChem CID25027860
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1OCc1ccc(C(F)(F)F)nc1)CCCC2)C(=O)O
InChIInChI=1S/C22H23F3N2O4/c1-21(2,20(29)30)27-19(28)16-9-8-14-5-3-4-6-15(14)18(16)31-12-13-7-10-17(26-11-13)22(23,24)25/h7-11H,3-6,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyBLLBQUUXNAAFQL-UHFFFAOYSA-N
XLogP4.15
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid (CID 25027860) is 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid is CC(C)(NC(=O)c1ccc2c(c1OCc1ccc(C(F)(F)F)nc1)CCCC2)C(=O)O.
What is the InChIKey of 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is BLLBQUUXNAAFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-21(2,20(29)30)27-19(28)16-9-8-14-5-3-4-6-15(14)18(16)31-12-13-7-10-17(26-11-13)22(23,24)25/h7-11H,3-6,12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 436.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 25027860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).