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

C23H32F3NO4 — CID 87179911

IUPAC(2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate
SMILESO=C(CCNCCCc1cccc(OCCCC2CCCCC2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C23H32F3NO4/c24-23(25,26)22(29)31-21(28)13-15-27-14-5-10-19-9-4-12-20(17-19)30-16-6-11-18-7-2-1-3-8-18/h4,9,12,17-18,27H,1-3,5-8,10-11,13-16H2
InChIKeyWRLJISNSCIGXRK-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.97
Rot. Bonds12

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

(2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate (PubChem CID 87179911) has the molecular formula C23H32F3NO4 and a molecular weight of 443.51 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate
PubChem CID87179911
Molecular FormulaC23H32F3NO4
Molecular Weight443.51 g/mol
Exact Mass443.23
IUPAC Name(2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate
SMILESO=C(CCNCCCc1cccc(OCCCC2CCCCC2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C23H32F3NO4/c24-23(25,26)22(29)31-21(28)13-15-27-14-5-10-19-9-4-12-20(17-19)30-16-6-11-18-7-2-1-3-8-18/h4,9,12,17-18,27H,1-3,5-8,10-11,13-16H2
InChIKeyWRLJISNSCIGXRK-UHFFFAOYSA-N
XLogP4.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.97
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-[4-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate
CID 87180419
(2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate
CID 87179982
(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
CID 87179892
3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121329
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
CID 87180101
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene
CID 91254679
(2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate
CID 87180036
1-(3-cyclohexylpropyl)-3-ethoxybenzene
CID 91039884
1-(7-cyclopentylheptoxy)-3-nonylbenzene
CID 173313656
(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate
CID 87179983
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate (CID 87179911) is (2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate is O=C(CCNCCCc1cccc(OCCCC2CCCCC2)c1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate?
The InChIKey is WRLJISNSCIGXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3NO4/c24-23(25,26)22(29)31-21(28)13-15-27-14-5-10-19-9-4-12-20(17-19)30-16-6-11-18-7-2-1-3-8-18/h4,9,12,17-18,27H,1-3,5-8,10-11,13-16H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate?
(2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate has a molecular weight of 443.51 g/mol, XLogP of 4.97, 12 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-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate is sourced from PubChem (CID 87179911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).