(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate

C23H26F3NO4 — CID 87180294

IUPAC(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate
SMILESCc1ccc(CCOc2ccc(CCCNCCC(=O)OC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3NO4/c1-17-4-6-19(7-5-17)13-16-30-20-10-8-18(9-11-20)3-2-14-27-15-12-21(28)31-22(29)23(24,25)26/h4-11,27H,2-3,12-16H2,1H3
InChIKeyIKKWOJKLKPGVTN-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.16
Rot. Bonds11

About (2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate

(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate (PubChem CID 87180294) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate
PubChem CID87180294
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate
SMILESCc1ccc(CCOc2ccc(CCCNCCC(=O)OC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3NO4/c1-17-4-6-19(7-5-17)13-16-30-20-10-8-18(9-11-20)3-2-14-27-15-12-21(28)31-22(29)23(24,25)26/h4-11,27H,2-3,12-16H2,1H3
InChIKeyIKKWOJKLKPGVTN-UHFFFAOYSA-N
XLogP4.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.16
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-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
CID 87179892
(2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate
CID 87179911
(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-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate
CID 87180036
3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121691
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
(2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate
CID 87180154
2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121316
methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
CID 70495542
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate (CID 87180294) is (2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate is Cc1ccc(CCOc2ccc(CCCNCCC(=O)OC(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate?
The InChIKey is IKKWOJKLKPGVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4/c1-17-4-6-19(7-5-17)13-16-30-20-10-8-18(9-11-20)3-2-14-27-15-12-21(28)31-22(29)23(24,25)26/h4-11,27H,2-3,12-16H2,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate?
(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate has a molecular weight of 437.46 g/mol, XLogP of 4.16, 11 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-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate is sourced from PubChem (CID 87180294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).