(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate

C22H24F3NO5 — CID 87179983

IUPAC(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate
SMILESO=C(CCNCc1ccc(OCCCOCc2ccccc2)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C22H24F3NO5/c23-22(24,25)21(28)31-20(27)11-12-26-15-17-7-9-19(10-8-17)30-14-4-13-29-16-18-5-2-1-3-6-18/h1-3,5-10,26H,4,11-16H2
InChIKeySGAKPWQHAVTOFH-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.78
Rot. Bonds12

About (2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate

(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate (PubChem CID 87179983) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate
PubChem CID87179983
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate
SMILESO=C(CCNCc1ccc(OCCCOCc2ccccc2)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C22H24F3NO5/c23-22(24,25)21(28)31-20(27)11-12-26-15-17-7-9-19(10-8-17)30-14-4-13-29-16-18-5-2-1-3-6-18/h1-3,5-10,26H,4,11-16H2
InChIKeySGAKPWQHAVTOFH-UHFFFAOYSA-N
XLogP3.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 66852860
(2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate
CID 87180154
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 23121305
(2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate
CID 87179982
(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate
CID 87180294
(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
CID 87179892
(2,2,2-trifluoroacetyl) 3-[3-[4-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate
CID 87180419
(2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate
CID 87180036
(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoate
CID 87179774
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
CID 87180101

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate (CID 87179983) is (2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate is O=C(CCNCc1ccc(OCCCOCc2ccccc2)cc1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate?
The InChIKey is SGAKPWQHAVTOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5/c23-22(24,25)21(28)31-20(27)11-12-26-15-17-7-9-19(10-8-17)30-14-4-13-29-16-18-5-2-1-3-6-18/h1-3,5-10,26H,4,11-16H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate?
(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate has a molecular weight of 439.43 g/mol, XLogP of 3.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate is sourced from PubChem (CID 87179983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).