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

C29H31F3N2O4 — CID 59518056

IUPAC3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H31F3N2O4/c1-2-3-4-5-6-26(21-7-9-22(10-8-21)28(37)33-18-17-27(35)36)38-24-15-16-25(34-19-24)20-11-13-23(14-12-20)29(30,31)32/h7-16,19,26H,2-6,17-18H2,1H3,(H,33,37)(H,35,36)
InChIKeyWRNIHDZHAXIBEQ-UHFFFAOYSA-N
MW528.57 g/mol
LogP7.06
Rot. Bonds13

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

3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid (PubChem CID 59518056) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
PubChem CID59518056
Molecular FormulaC29H31F3N2O4
Molecular Weight528.57 g/mol
Exact Mass528.22
IUPAC Name3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H31F3N2O4/c1-2-3-4-5-6-26(21-7-9-22(10-8-21)28(37)33-18-17-27(35)36)38-24-15-16-25(34-19-24)20-11-13-23(14-12-20)29(30,31)32/h7-16,19,26H,2-6,17-18H2,1H3,(H,33,37)(H,35,36)
InChIKeyWRNIHDZHAXIBEQ-UHFFFAOYSA-N
XLogP7.06
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 57.06
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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Related Compounds

3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 59518128
3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
CID 11698600
3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 143156979
4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid
CID 67375362
3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518046
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 67341106
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518137
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
CID 11501554
5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid
CID 58279747
3-[[4-[1-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 59518085

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid (CID 59518056) is 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid is CCCCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid?
The InChIKey is WRNIHDZHAXIBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c1-2-3-4-5-6-26(21-7-9-22(10-8-21)28(37)33-18-17-27(35)36)38-24-15-16-25(34-19-24)20-11-13-23(14-12-20)29(30,31)32/h7-16,19,26H,2-6,17-18H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid has a molecular weight of 528.57 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59518056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).