3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid

C27H29F3N2O4 — CID 24872650

IUPAC3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
SMILESCCCCOc1ccc2cc(C(CCC(F)(F)F)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2n1
InChIInChI=1S/C27H29F3N2O4/c1-2-3-16-36-24-11-9-21-17-20(8-10-23(21)32-24)22(12-14-27(28,29)30)18-4-6-19(7-5-18)26(35)31-15-13-25(33)34/h4-11,17,22H,2-3,12-16H2,1H3,(H,31,35)(H,33,34)
InChIKeyZXFOGTLTZJITCA-UHFFFAOYSA-N
MW502.53 g/mol
LogP6.09
Rot. Bonds12

About 3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid

3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid (PubChem CID 24872650) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
PubChem CID24872650
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Name3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
SMILESCCCCOc1ccc2cc(C(CCC(F)(F)F)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2n1
InChIInChI=1S/C27H29F3N2O4/c1-2-3-16-36-24-11-9-21-17-20(8-10-23(21)32-24)22(12-14-27(28,29)30)18-4-6-19(7-5-18)26(35)31-15-13-25(33)34/h4-11,17,22H,2-3,12-16H2,1H3,(H,31,35)(H,33,34)
InChIKeyZXFOGTLTZJITCA-UHFFFAOYSA-N
XLogP6.09
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 56.09
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-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid (CID 24872650) is 3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid is CCCCOc1ccc2cc(C(CCC(F)(F)F)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2n1.
What is the InChIKey of 3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
The InChIKey is ZXFOGTLTZJITCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4/c1-2-3-16-36-24-11-9-21-17-20(8-10-23(21)32-24)22(12-14-27(28,29)30)18-4-6-19(7-5-18)26(35)31-15-13-25(33)34/h4-11,17,22H,2-3,12-16H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid has a molecular weight of 502.53 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24872650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).