3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid

C27H26F3NO5 — CID 11225817

IUPAC3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC[C@@H](C)Oc2ncc(C(F)(F)F)cc2C(=O)c2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C27H26F3NO5/c1-17-14-22(10-8-19(17)9-11-24(32)33)35-13-12-18(2)36-26-23(15-21(16-31-26)27(28,29)30)25(34)20-6-4-3-5-7-20/h3-8,10,14-16,18H,9,11-13H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyMHIRIWBPJCBHPI-GOSISDBHSA-N
MW501.50 g/mol
LogP5.89
Rot. Bonds11

About 3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid

3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid (PubChem CID 11225817) has the molecular formula C27H26F3NO5 and a molecular weight of 501.50 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid
PubChem CID11225817
Molecular FormulaC27H26F3NO5
Molecular Weight501.50 g/mol
Exact Mass501.18
IUPAC Name3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC[C@@H](C)Oc2ncc(C(F)(F)F)cc2C(=O)c2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C27H26F3NO5/c1-17-14-22(10-8-19(17)9-11-24(32)33)35-13-12-18(2)36-26-23(15-21(16-31-26)27(28,29)30)25(34)20-6-4-3-5-7-20/h3-8,10,14-16,18H,9,11-13H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyMHIRIWBPJCBHPI-GOSISDBHSA-N
XLogP5.89
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid (CID 11225817) is 3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCC[C@@H](C)Oc2ncc(C(F)(F)F)cc2C(=O)c2ccccc2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is MHIRIWBPJCBHPI-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26F3NO5/c1-17-14-22(10-8-19(17)9-11-24(32)33)35-13-12-18(2)36-26-23(15-21(16-31-26)27(28,29)30)25(34)20-6-4-3-5-7-20/h3-8,10,14-16,18H,9,11-13H2,1-2H3,(H,32,33)/t18-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid?
3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid has a molecular weight of 501.50 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11225817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).