3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid

C27H26F3NO3 — CID 11155614

IUPAC3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccc(CCC(=O)O)c2c1CCCC2
InChIInChI=1S/C27H26F3NO3/c1-17-20(8-13-24(31-17)19-6-11-21(12-7-19)27(28,29)30)16-34-25-14-9-18(10-15-26(32)33)22-4-2-3-5-23(22)25/h6-9,11-14H,2-5,10,15-16H2,1H3,(H,32,33)
InChIKeyLBQZLUQVUYRLER-UHFFFAOYSA-N
MW469.50 g/mol
LogP6.55
Rot. Bonds7

About 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid

3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (PubChem CID 11155614) has the molecular formula C27H26F3NO3 and a molecular weight of 469.50 g/mol. Its IUPAC name is 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
PubChem CID11155614
Molecular FormulaC27H26F3NO3
Molecular Weight469.50 g/mol
Exact Mass469.19
IUPAC Name3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccc(CCC(=O)O)c2c1CCCC2
InChIInChI=1S/C27H26F3NO3/c1-17-20(8-13-24(31-17)19-6-11-21(12-7-19)27(28,29)30)16-34-25-14-9-18(10-15-26(32)33)22-4-2-3-5-23(22)25/h6-9,11-14H,2-5,10,15-16H2,1H3,(H,32,33)
InChIKeyLBQZLUQVUYRLER-UHFFFAOYSA-N
XLogP6.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (CID 11155614) is 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccc(CCC(=O)O)c2c1CCCC2.
What is the InChIKey of 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The InChIKey is LBQZLUQVUYRLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO3/c1-17-20(8-13-24(31-17)19-6-11-21(12-7-19)27(28,29)30)16-34-25-14-9-18(10-15-26(32)33)22-4-2-3-5-23(22)25/h6-9,11-14H,2-5,10,15-16H2,1H3,(H,32,33).
What are the key properties of 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid has a molecular weight of 469.50 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 11155614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).