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

C23H25F3N2O4 — CID 25027641

IUPAC2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc2c(c1OCc1ccc(C(F)(F)F)nc1)CCCC2)C(=O)O
InChIInChI=1S/C23H25F3N2O4/c1-3-22(2,21(30)31)28-20(29)17-10-9-15-6-4-5-7-16(15)19(17)32-13-14-8-11-18(27-12-14)23(24,25)26/h8-12H,3-7,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyAAYMCFLLSXTNQQ-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.54
Rot. Bonds7

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

2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]butanoic acid (PubChem CID 25027641) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]butanoic acid
PubChem CID25027641
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc2c(c1OCc1ccc(C(F)(F)F)nc1)CCCC2)C(=O)O
InChIInChI=1S/C23H25F3N2O4/c1-3-22(2,21(30)31)28-20(29)17-10-9-15-6-4-5-7-16(15)19(17)32-13-14-8-11-18(27-12-14)23(24,25)26/h8-12H,3-7,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyAAYMCFLLSXTNQQ-UHFFFAOYSA-N
XLogP4.54
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.54
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]butanoic acid?
The IUPAC name of 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]butanoic acid (CID 25027641) is 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]butanoic acid is CCC(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]butanoic acid?
The InChIKey is AAYMCFLLSXTNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-3-22(2,21(30)31)28-20(29)17-10-9-15-6-4-5-7-16(15)19(17)32-13-14-8-11-18(27-12-14)23(24,25)26/h8-12H,3-7,13H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]butanoic acid?
2-methyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]butanoic acid has a molecular weight of 450.46 g/mol, XLogP of 4.54, 7 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]butanoic acid is sourced from PubChem (CID 25027641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).