2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid

C25H26F5N2O4+ — CID 162196709

IUPAC2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[NH+]1CC(c2cc(F)ccc2F)=CC(c2ccccc2)C1)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24F2N2O2.C2HF3O2/c24-20-6-7-22(25)21(13-20)19-12-18(17-4-2-1-3-5-17)14-26(15-19)16-23(28)27-8-10-29-11-9-27;3-2(4,5)1(6)7/h1-7,12-13,18H,8-11,14-16H2;(H,6,7)/p+1
InChIKeyVRNIETCFNKNAOU-UHFFFAOYSA-O
MW513.48 g/mol
LogP2.52
Rot. Bonds4

About 2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid

2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 162196709) has the molecular formula C25H26F5N2O4+ and a molecular weight of 513.48 g/mol. Its IUPAC name is 2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID162196709
Molecular FormulaC25H26F5N2O4+
Molecular Weight513.48 g/mol
Exact Mass513.18
IUPAC Name2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[NH+]1CC(c2cc(F)ccc2F)=CC(c2ccccc2)C1)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24F2N2O2.C2HF3O2/c24-20-6-7-22(25)21(13-20)19-12-18(17-4-2-1-3-5-17)14-26(15-19)16-23(28)27-8-10-29-11-9-27;3-2(4,5)1(6)7/h1-7,12-13,18H,8-11,14-16H2;(H,6,7)/p+1
InChIKeyVRNIETCFNKNAOU-UHFFFAOYSA-O
XLogP2.52
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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N1-(4-fluorobenzyl)-N2-(2-(4-fluorophenyl)-2-morpholinoethyl)oxalamide
CID 18589265
N1-(2-(4-fluorophenyl)-2-morpholinoethyl)-N2-phenethyloxalamide
CID 18589278
N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746777
2-amino-1-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
CID 10004913
2-amino-1-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 10049704
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CID 11976713
2-morpholin-4-yl-N-(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)acetamide
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Ethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate
CID 21295629
4-[4,4-bis(4-fluorophenyl)butyl]-N-(2-hydroxyethyl)-2-piperazinecarboxamide
CID 21295690
1-Morpholin-4-yl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethanone
CID 21936217
(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-morpholin-4-ylpentanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid (CID 162196709) is 2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid is O=C(C[NH+]1CC(c2cc(F)ccc2F)=CC(c2ccccc2)C1)N1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VRNIETCFNKNAOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24F2N2O2.C2HF3O2/c24-20-6-7-22(25)21(13-20)19-12-18(17-4-2-1-3-5-17)14-26(15-19)16-23(28)27-8-10-29-11-9-27;3-2(4,5)1(6)7/h1-7,12-13,18H,8-11,14-16H2;(H,6,7)/p+1.
What are the key properties of 2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 513.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162196709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).