(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate

C25H26F3NO4 — CID 87180272

IUPAC(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate
SMILESO=C(CCN1CC=C(c2ccc(OCCCc3ccccc3)cc2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C25H26F3NO4/c26-25(27,28)24(31)33-23(30)14-17-29-15-12-21(13-16-29)20-8-10-22(11-9-20)32-18-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-12H,4,7,13-18H2
InChIKeyHVJNPKRJIIUHAK-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.81
Rot. Bonds9

About (2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate

(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate (PubChem CID 87180272) has the molecular formula C25H26F3NO4 and a molecular weight of 461.48 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate
PubChem CID87180272
Molecular FormulaC25H26F3NO4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate
SMILESO=C(CCN1CC=C(c2ccc(OCCCc3ccccc3)cc2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C25H26F3NO4/c26-25(27,28)24(31)33-23(30)14-17-29-15-12-21(13-16-29)20-8-10-22(11-9-20)32-18-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-12H,4,7,13-18H2
InChIKeyHVJNPKRJIIUHAK-UHFFFAOYSA-N
XLogP4.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
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

3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853822
(2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate
CID 140542060
(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoate
CID 87179774
1-[2-(4-fluorophenoxy)ethyl]-4-(4-phenoxyphenyl)-3,6-dihydro-2H-pyridine
CID 18794477
(2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate
CID 87243620
1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
CID 70077325
(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate
CID 87180294
3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)propan-1-one
CID 10474151
(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
CID 87179892
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-phenylphenyl)propan-1-one
CID 10022988
3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67199319

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate (CID 87180272) is (2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate is O=C(CCN1CC=C(c2ccc(OCCCc3ccccc3)cc2)CC1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate?
The InChIKey is HVJNPKRJIIUHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO4/c26-25(27,28)24(31)33-23(30)14-17-29-15-12-21(13-16-29)20-8-10-22(11-9-20)32-18-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-12H,4,7,13-18H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate?
(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate has a molecular weight of 461.48 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate is sourced from PubChem (CID 87180272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).