3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid

C28H30F3N3O4 — CID 11685155

IUPAC3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C28H30F3N3O4/c1-2-3-4-5-6-24(38-23-13-9-20(10-14-23)27(37)32-16-15-25(35)36)21-17-33-26(34-18-21)19-7-11-22(12-8-19)28(29,30)31/h7-14,17-18,24H,2-6,15-16H2,1H3,(H,32,37)(H,35,36)
InChIKeyKVZCLQDTAGLXCO-UHFFFAOYSA-N
MW529.56 g/mol
LogP6.46
Rot. Bonds13

About 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid

3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid (PubChem CID 11685155) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid
PubChem CID11685155
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C28H30F3N3O4/c1-2-3-4-5-6-24(38-23-13-9-20(10-14-23)27(37)32-16-15-25(35)36)21-17-33-26(34-18-21)19-7-11-22(12-8-19)28(29,30)31/h7-14,17-18,24H,2-6,15-16H2,1H3,(H,32,37)(H,35,36)
InChIKeyKVZCLQDTAGLXCO-UHFFFAOYSA-N
XLogP6.46
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 56.46
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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid (CID 11685155) is 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid is CCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid?
The InChIKey is KVZCLQDTAGLXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-2-3-4-5-6-24(38-23-13-9-20(10-14-23)27(37)32-16-15-25(35)36)21-17-33-26(34-18-21)19-7-11-22(12-8-19)28(29,30)31/h7-14,17-18,24H,2-6,15-16H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid?
3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid has a molecular weight of 529.56 g/mol, XLogP of 6.46, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11685155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).