3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid

C29H31F3N2O5 — CID 59729446

IUPAC3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C29H31F3N2O5/c1-2-3-4-5-6-25(38-23-12-7-20(8-13-23)28(37)33-18-17-27(35)36)21-9-16-26(34-19-21)39-24-14-10-22(11-15-24)29(30,31)32/h7-16,19,25H,2-6,17-18H2,1H3,(H,33,37)(H,35,36)
InChIKeyUXQAJWBJQIOKRQ-UHFFFAOYSA-N
MW544.57 g/mol
LogP7.19
Rot. Bonds14

About 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid

3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid (PubChem CID 59729446) has the molecular formula C29H31F3N2O5 and a molecular weight of 544.57 g/mol. Its IUPAC name is 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid
PubChem CID59729446
Molecular FormulaC29H31F3N2O5
Molecular Weight544.57 g/mol
Exact Mass544.22
IUPAC Name3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C29H31F3N2O5/c1-2-3-4-5-6-25(38-23-12-7-20(8-13-23)28(37)33-18-17-27(35)36)21-9-16-26(34-19-21)39-24-14-10-22(11-15-24)29(30,31)32/h7-16,19,25H,2-6,17-18H2,1H3,(H,33,37)(H,35,36)
InChIKeyUXQAJWBJQIOKRQ-UHFFFAOYSA-N
XLogP7.19
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-((Phenethylamino)methyl)phenoxy)nicotinamide
CID 44434058
6-(4-(3-(Benzylamino)propyl)phenoxy)nicotinamide
CID 44434946
N-[3,3-Bis-(4-fluorophenyl)-propyl]-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 44475365
5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
hnpsPLA2-IIa Inhibitor, 2f
CID 57339609
2-[[4-Hydroxy-6-oxo-1-[[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73050969
(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-propan-2-yloxybenzoyl)amino]butanoic acid
CID 71550913
4-phenoxy-N-(pyridin-4-ylmethyl)benzamide
CID 2568387
4-(4-methylphenoxy)-N-(4-pyridinylmethyl)benzenecarboxamide
CID 4358655
4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 841534
ethyl 3-(4-isopropoxyphenyl)-3-({[3-oxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]carbonyl}amino)propanoate
CID 16193683
Methyl 4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboxylate
CID 1479736

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid (CID 59729446) is 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid is CCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid?
The InChIKey is UXQAJWBJQIOKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O5/c1-2-3-4-5-6-25(38-23-12-7-20(8-13-23)28(37)33-18-17-27(35)36)21-9-16-26(34-19-21)39-24-14-10-22(11-15-24)29(30,31)32/h7-16,19,25H,2-6,17-18H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid?
3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid has a molecular weight of 544.57 g/mol, XLogP of 7.19, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59729446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).