2-amino-1-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

C22H21F5N2O3 — CID 10049704

IUPAC2-amino-1-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(N)C(=O)N1CC(c2cc(F)ccc2F)=CC(c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F2N2O.C2HF3O2/c1-13(23)20(25)24-11-15(14-5-3-2-4-6-14)9-16(12-24)18-10-17(21)7-8-19(18)22;3-2(4,5)1(6)7/h2-10,13,15H,11-12,23H2,1H3;(H,6,7)
InChIKeyYGYZOSWADBGCQQ-UHFFFAOYSA-N
MW456.41 g/mol
LogP3.95
Rot. Bonds3

About 2-amino-1-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

2-amino-1-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 10049704) has the molecular formula C22H21F5N2O3 and a molecular weight of 456.41 g/mol. Its IUPAC name is 2-amino-1-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]propan-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]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID10049704
Molecular FormulaC22H21F5N2O3
Molecular Weight456.41 g/mol
Exact Mass456.15
IUPAC Name2-amino-1-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(N)C(=O)N1CC(c2cc(F)ccc2F)=CC(c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F2N2O.C2HF3O2/c1-13(23)20(25)24-11-15(14-5-3-2-4-6-14)9-16(12-24)18-10-17(21)7-8-19(18)22;3-2(4,5)1(6)7/h2-10,13,15H,11-12,23H2,1H3;(H,6,7)
InChIKeyYGYZOSWADBGCQQ-UHFFFAOYSA-N
XLogP3.95
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ksp-IA
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CID 24901495
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H-DL-Ala-DL-Val-DL-Pro-NHbenzhydryl.TFA
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CID 49796972
(2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 49796973

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]propan-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]propan-1-one;2,2,2-trifluoroacetic acid (CID 10049704) is 2-amino-1-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]propan-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]propan-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]propan-1-one;2,2,2-trifluoroacetic acid is CC(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]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is YGYZOSWADBGCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O.C2HF3O2/c1-13(23)20(25)24-11-15(14-5-3-2-4-6-14)9-16(12-24)18-10-17(21)7-8-19(18)22;3-2(4,5)1(6)7/h2-10,13,15H,11-12,23H2,1H3;(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]propan-1-one;2,2,2-trifluoroacetic acid?
2-amino-1-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 456.41 g/mol, XLogP of 3.95, 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]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10049704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).