bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid

C52H50F2N2O4 — CID 174371552

IUPACbis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid
SMILESCC(c1ccc(-c2ccccc2)cc1)N1CC=C(c2ccc(F)cc2)CC1.CC(c1ccc(-c2ccccc2)cc1)N1CC=C(c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/2C25H24FN.C2H2O4/c2*1-19(20-7-9-22(10-8-20)21-5-3-2-4-6-21)27-17-15-24(16-18-27)23-11-13-25(26)14-12-23;3-1(4)2(5)6/h2*2-15,19H,16-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyJLGKLHUXVHZDKU-UHFFFAOYSA-N
MW804.98 g/mol
LogP11.84
Rot. Bonds8

About bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid

bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid (PubChem CID 174371552) has the molecular formula C52H50F2N2O4 and a molecular weight of 804.98 g/mol. Its IUPAC name is bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid.

Molecular Properties

Compound Namebis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid
PubChem CID174371552
Molecular FormulaC52H50F2N2O4
Molecular Weight804.98 g/mol
Exact Mass804.37
IUPAC Namebis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid
SMILESCC(c1ccc(-c2ccccc2)cc1)N1CC=C(c2ccc(F)cc2)CC1.CC(c1ccc(-c2ccccc2)cc1)N1CC=C(c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/2C25H24FN.C2H2O4/c2*1-19(20-7-9-22(10-8-20)21-5-3-2-4-6-21)27-17-15-24(16-18-27)23-11-13-25(26)14-12-23;3-1(4)2(5)6/h2*2-15,19H,16-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyJLGKLHUXVHZDKU-UHFFFAOYSA-N
XLogP11.84
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.98
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid
CID 70076703
1-[4-[(4-fluorophenyl)methyl]phenyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-ol
CID 67806818
(2S)-N-(2,4-difluorophenyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanamide
CID 9495119
1-[(1R)-1-(3-nitrophenyl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine
CID 8754233
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 17402658
3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-phenylphenyl)propan-1-one
CID 10022988
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 67948856
1-[1-[4-(4-fluorophenyl)phenyl]ethyl]piperazine
CID 22760403
4-(4-fluorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine
CID 22132290
4-(4-fluorophenyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
CID 92580442
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-hydroxy-4-methylpentan-1-one
CID 177042462

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid?
The IUPAC name of bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid (CID 174371552) is bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid.
What is the SMILES notation for bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid?
The canonical SMILES for bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid is CC(c1ccc(-c2ccccc2)cc1)N1CC=C(c2ccc(F)cc2)CC1.CC(c1ccc(-c2ccccc2)cc1)N1CC=C(c2ccc(F)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid?
The InChIKey is JLGKLHUXVHZDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H24FN.C2H2O4/c2*1-19(20-7-9-22(10-8-20)21-5-3-2-4-6-21)27-17-15-24(16-18-27)23-11-13-25(26)14-12-23;3-1(4)2(5)6/h2*2-15,19H,16-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid?
bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid has a molecular weight of 804.98 g/mol, XLogP of 11.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid is sourced from PubChem (CID 174371552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).