(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate

C25H30F3NO4 — CID 87179892

IUPAC(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
SMILESO=C(CCNCCCc1cccc(OCCCCCc2ccccc2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C25H30F3NO4/c26-25(27,28)24(31)33-23(30)15-17-29-16-8-13-21-12-7-14-22(19-21)32-18-6-2-5-11-20-9-3-1-4-10-20/h1,3-4,7,9-10,12,14,19,29H,2,5-6,8,11,13,15-18H2
InChIKeyJHLPJEFAINBQOM-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.02
Rot. Bonds14

About (2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate

(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate (PubChem CID 87179892) has the molecular formula C25H30F3NO4 and a molecular weight of 465.51 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
PubChem CID87179892
Molecular FormulaC25H30F3NO4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
SMILESO=C(CCNCCCc1cccc(OCCCCCc2ccccc2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C25H30F3NO4/c26-25(27,28)24(31)33-23(30)15-17-29-16-8-13-21-12-7-14-22(19-21)32-18-6-2-5-11-20-9-3-1-4-10-20/h1,3-4,7,9-10,12,14,19,29H,2,5-6,8,11,13,15-18H2
InChIKeyJHLPJEFAINBQOM-UHFFFAOYSA-N
XLogP5.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
CID 87180101
(2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate
CID 87179911
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710
(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate
CID 87180294
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
(2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate
CID 87179982
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
(2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate
CID 91473417
(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate
CID 87179983
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate (CID 87179892) is (2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate is O=C(CCNCCCc1cccc(OCCCCCc2ccccc2)c1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate?
The InChIKey is JHLPJEFAINBQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO4/c26-25(27,28)24(31)33-23(30)15-17-29-16-8-13-21-12-7-14-22(19-21)32-18-6-2-5-11-20-9-3-1-4-10-20/h1,3-4,7,9-10,12,14,19,29H,2,5-6,8,11,13,15-18H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate?
(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate has a molecular weight of 465.51 g/mol, XLogP of 5.02, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate is sourced from PubChem (CID 87179892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).