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

C23H23F5N2O3 — CID 10004913

IUPAC2-amino-1-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(N)C(=O)N1CC(c2cc(F)ccc2F)=CC(c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N2O.C2HF3O2/c1-21(2,24)20(26)25-12-15(14-6-4-3-5-7-14)10-16(13-25)18-11-17(22)8-9-19(18)23;3-2(4,5)1(6)7/h3-11,15H,12-13,24H2,1-2H3;(H,6,7)
InChIKeySBGGQVSDTPEVCG-UHFFFAOYSA-N
MW470.44 g/mol
LogP4.34
Rot. Bonds3

About 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

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 (PubChem CID 10004913) has the molecular formula C23H23F5N2O3 and a molecular weight of 470.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-1-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID10004913
Molecular FormulaC23H23F5N2O3
Molecular Weight470.44 g/mol
Exact Mass470.16
IUPAC Name2-amino-1-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(N)C(=O)N1CC(c2cc(F)ccc2F)=CC(c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N2O.C2HF3O2/c1-21(2,24)20(26)25-12-15(14-6-4-3-5-7-14)10-16(13-25)18-11-17(22)8-9-19(18)23;3-2(4,5)1(6)7/h3-11,15H,12-13,24H2,1-2H3;(H,6,7)
InChIKeySBGGQVSDTPEVCG-UHFFFAOYSA-N
XLogP4.34
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(N)C(=O)N1CC(c2cc(F)ccc2F)=CC(c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is SBGGQVSDTPEVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O.C2HF3O2/c1-21(2,24)20(26)25-12-15(14-6-4-3-5-7-14)10-16(13-25)18-11-17(22)8-9-19(18)23;3-2(4,5)1(6)7/h3-11,15H,12-13,24H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 470.44 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10004913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).