(2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid

C23H22F3N3O3 — CID 53360237

IUPAC(2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H](Cc1ccccc1)NCc1cccc(-c2ccccn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O.C2HF3O2/c22-21(25)20(14-16-7-2-1-3-8-16)24-15-17-9-6-10-18(13-17)19-11-4-5-12-23-19;3-2(4,5)1(6)7/h1-13,20,24H,14-15H2,(H2,22,25);(H,6,7)/t20-;/m0./s1
InChIKeyJTSXOWYWAHYSPC-BDQAORGHSA-N
MW445.44 g/mol
LogP3.57
Rot. Bonds7

About (2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid

(2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 53360237) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid
PubChem CID53360237
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name(2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H](Cc1ccccc1)NCc1cccc(-c2ccccn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O.C2HF3O2/c22-21(25)20(14-16-7-2-1-3-8-16)24-15-17-9-6-10-18(13-17)19-11-4-5-12-23-19;3-2(4,5)1(6)7/h1-13,20,24H,14-15H2,(H2,22,25);(H,6,7)/t20-;/m0./s1
InChIKeyJTSXOWYWAHYSPC-BDQAORGHSA-N
XLogP3.57
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid (CID 53360237) is (2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid is NC(=O)[C@H](Cc1ccccc1)NCc1cccc(-c2ccccn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JTSXOWYWAHYSPC-BDQAORGHSA-N. The full InChI is InChI=1S/C21H21N3O.C2HF3O2/c22-21(25)20(14-16-7-2-1-3-8-16)24-15-17-9-6-10-18(13-17)19-11-4-5-12-23-19;3-2(4,5)1(6)7/h1-13,20,24H,14-15H2,(H2,22,25);(H,6,7)/t20-;/m0./s1.
What are the key properties of (2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid?
(2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 445.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[(3-pyridin-2-ylphenyl)methylamino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53360237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).