3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid

C28H29F3N2O4 — CID 11540825

IUPAC3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
SMILESCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C28H29F3N2O4/c1-2-3-4-9-25(37-21-13-10-19(11-14-21)27(36)32-17-16-26(34)35)20-12-15-24(33-18-20)22-7-5-6-8-23(22)28(29,30)31/h5-8,10-15,18,25H,2-4,9,16-17H2,1H3,(H,32,36)(H,34,35)
InChIKeyFNMDAISXXSBRHL-UHFFFAOYSA-N
MW514.54 g/mol
LogP6.67
Rot. Bonds12

About 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid

3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid (PubChem CID 11540825) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
PubChem CID11540825
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Name3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
SMILESCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C28H29F3N2O4/c1-2-3-4-9-25(37-21-13-10-19(11-14-21)27(36)32-17-16-26(34)35)20-12-15-24(33-18-20)22-7-5-6-8-23(22)28(29,30)31/h5-8,10-15,18,25H,2-4,9,16-17H2,1H3,(H,32,36)(H,34,35)
InChIKeyFNMDAISXXSBRHL-UHFFFAOYSA-N
XLogP6.67
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid (CID 11540825) is 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid is CCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccccc2C(F)(F)F)nc1.
What is the InChIKey of 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid?
The InChIKey is FNMDAISXXSBRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-2-3-4-9-25(37-21-13-10-19(11-14-21)27(36)32-17-16-26(34)35)20-12-15-24(33-18-20)22-7-5-6-8-23(22)28(29,30)31/h5-8,10-15,18,25H,2-4,9,16-17H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid?
3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid has a molecular weight of 514.54 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11540825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).