3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid

C30H25F3N2O5 — CID 71053690

IUPAC3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cc2COc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C30H25F3N2O5/c1-19-2-4-20(5-3-19)26-17-35-27(21-6-12-25(13-7-21)40-30(31,32)33)16-23(26)18-39-24-10-8-22(9-11-24)29(38)34-15-14-28(36)37/h2-13,16-17H,14-15,18H2,1H3,(H,34,38)(H,36,37)
InChIKeyWMILPLUDWBTPBT-UHFFFAOYSA-N
MW550.53 g/mol
LogP6.41
Rot. Bonds10

About 3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid

3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid (PubChem CID 71053690) has the molecular formula C30H25F3N2O5 and a molecular weight of 550.53 g/mol. Its IUPAC name is 3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid
PubChem CID71053690
Molecular FormulaC30H25F3N2O5
Molecular Weight550.53 g/mol
Exact Mass550.17
IUPAC Name3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cc2COc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C30H25F3N2O5/c1-19-2-4-20(5-3-19)26-17-35-27(21-6-12-25(13-7-21)40-30(31,32)33)16-23(26)18-39-24-10-8-22(9-11-24)29(38)34-15-14-28(36)37/h2-13,16-17H,14-15,18H2,1H3,(H,34,38)(H,36,37)
InChIKeyWMILPLUDWBTPBT-UHFFFAOYSA-N
XLogP6.41
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid (CID 71053690) is 3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid is Cc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)cc2COc2ccc(C(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid?
The InChIKey is WMILPLUDWBTPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O5/c1-19-2-4-20(5-3-19)26-17-35-27(21-6-12-25(13-7-21)40-30(31,32)33)16-23(26)18-39-24-10-8-22(9-11-24)29(38)34-15-14-28(36)37/h2-13,16-17H,14-15,18H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid?
3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid has a molecular weight of 550.53 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71053690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).