3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid

C28H29F3N2O4 — CID 67485313

IUPAC3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
SMILESCc1cc(OCC(C)CCc2ccc(C(=O)NCCC(=O)O)cc2)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29F3N2O4/c1-18(3-4-20-5-7-22(8-6-20)27(36)32-14-13-25(34)35)17-37-24-15-19(2)26(33-16-24)21-9-11-23(12-10-21)28(29,30)31/h5-12,15-16,18H,3-4,13-14,17H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyJQYVPFCWXRJVEZ-UHFFFAOYSA-N
MW514.54 g/mol
LogP5.93
Rot. Bonds11

About 3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid

3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid (PubChem CID 67485313) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is 3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
PubChem CID67485313
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Name3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
SMILESCc1cc(OCC(C)CCc2ccc(C(=O)NCCC(=O)O)cc2)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29F3N2O4/c1-18(3-4-20-5-7-22(8-6-20)27(36)32-14-13-25(34)35)17-37-24-15-19(2)26(33-16-24)21-9-11-23(12-10-21)28(29,30)31/h5-12,15-16,18H,3-4,13-14,17H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyJQYVPFCWXRJVEZ-UHFFFAOYSA-N
XLogP5.93
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid (CID 67485313) is 3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid is Cc1cc(OCC(C)CCc2ccc(C(=O)NCCC(=O)O)cc2)cnc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid?
The InChIKey is JQYVPFCWXRJVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-18(3-4-20-5-7-22(8-6-20)27(36)32-14-13-25(34)35)17-37-24-15-19(2)26(33-16-24)21-9-11-23(12-10-21)28(29,30)31/h5-12,15-16,18H,3-4,13-14,17H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid?
3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid has a molecular weight of 514.54 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67485313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).