3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

C25H28F3NO5 — CID 66853822

IUPAC3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1CC=C(c2ccc(OCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H27NO3.C2HF3O2/c25-23(26)14-17-24-15-12-21(13-16-24)20-8-10-22(11-9-20)27-18-4-7-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h1-3,5-6,8-12H,4,7,13-18H2,(H,25,26);(H,6,7)
InChIKeyIVKFDGNXNNWHPD-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.90
Rot. Bonds9

About 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66853822) has the molecular formula C25H28F3NO5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID66853822
Molecular FormulaC25H28F3NO5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Name3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1CC=C(c2ccc(OCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H27NO3.C2HF3O2/c25-23(26)14-17-24-15-12-21(13-16-24)20-8-10-22(11-9-20)27-18-4-7-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h1-3,5-6,8-12H,4,7,13-18H2,(H,25,26);(H,6,7)
InChIKeyIVKFDGNXNNWHPD-UHFFFAOYSA-N
XLogP4.90
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate
CID 87180272
(2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate
CID 140542060
3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67199319
1-[2-(4-fluorophenoxy)ethyl]-4-(4-phenoxyphenyl)-3,6-dihydro-2H-pyridine
CID 18794477
1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
CID 70077325
(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoate
CID 87179774
3-[4-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoic acid
CID 139618961
3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)propan-1-one
CID 10474151
ethyl 2-ethoxy-3-[4-[2-[4-(4-phenoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate
CID 142687402
3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 123258613
3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-phenylphenyl)propan-1-one
CID 10022988
1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170966340

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 66853822) is 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCN1CC=C(c2ccc(OCCCc3ccccc3)cc2)CC1.
What is the InChIKey of 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IVKFDGNXNNWHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3.C2HF3O2/c25-23(26)14-17-24-15-12-21(13-16-24)20-8-10-22(11-9-20)27-18-4-7-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h1-3,5-6,8-12H,4,7,13-18H2,(H,25,26);(H,6,7).
What are the key properties of 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 479.50 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66853822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).