(2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate

C26H30F3NO4 — CID 87180036

IUPAC(2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate
SMILESO=C(CCNCCc1ccc(OCc2ccc(C3CCCCC3)cc2)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C26H30F3NO4/c27-26(28,29)25(32)34-24(31)15-17-30-16-14-19-8-12-23(13-9-19)33-18-20-6-10-22(11-7-20)21-4-2-1-3-5-21/h6-13,21,30H,1-5,14-18H2
InChIKeyOWAVHTAVCYJCSJ-UHFFFAOYSA-N
MW477.52 g/mol
LogP5.47
Rot. Bonds10

About (2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate

(2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate (PubChem CID 87180036) has the molecular formula C26H30F3NO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate
PubChem CID87180036
Molecular FormulaC26H30F3NO4
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name(2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate
SMILESO=C(CCNCCc1ccc(OCc2ccc(C3CCCCC3)cc2)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C26H30F3NO4/c27-26(28,29)25(32)34-24(31)15-17-30-16-14-19-8-12-23(13-9-19)33-18-20-6-10-22(11-7-20)21-4-2-1-3-5-21/h6-13,21,30H,1-5,14-18H2
InChIKeyOWAVHTAVCYJCSJ-UHFFFAOYSA-N
XLogP5.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.47
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-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate
CID 87180154
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate
CID 87179983
(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate
CID 87180294
(2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate
CID 87441405
(2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate
CID 87179982
2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone
CID 58782300
3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121186
(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoate
CID 87179774
3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid
CID 66852913
(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-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate (CID 87180036) is (2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate is O=C(CCNCCc1ccc(OCc2ccc(C3CCCCC3)cc2)cc1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate?
The InChIKey is OWAVHTAVCYJCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO4/c27-26(28,29)25(32)34-24(31)15-17-30-16-14-19-8-12-23(13-9-19)33-18-20-6-10-22(11-7-20)21-4-2-1-3-5-21/h6-13,21,30H,1-5,14-18H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate?
(2,2,2-trifluoroacetyl) 3-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate has a molecular weight of 477.52 g/mol, XLogP of 5.47, 10 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-[2-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethylamino]propanoate is sourced from PubChem (CID 87180036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).