(2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride

C28H28Cl2FN3O — CID 167525917

IUPAC(2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride
SMILESCc1cc(-c2ccc(NC(=O)[C@@H](N)C(c3ccccc3)c3ccccc3)cc2F)c(C)cn1.Cl.Cl
InChIInChI=1S/C28H26FN3O.2ClH/c1-18-17-31-19(2)15-24(18)23-14-13-22(16-25(23)29)32-28(33)27(30)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-17,26-27H,30H2,1-2H3,(H,32,33);2*1H/t27-;;/m0../s1
InChIKeyXWFOFKMCVPEKLK-LPCSYZHESA-N
MW512.46 g/mol
LogP6.45
Rot. Bonds6

About (2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride

(2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride (PubChem CID 167525917) has the molecular formula C28H28Cl2FN3O and a molecular weight of 512.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride
PubChem CID167525917
Molecular FormulaC28H28Cl2FN3O
Molecular Weight512.46 g/mol
Exact Mass511.16
IUPAC Name(2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride
SMILESCc1cc(-c2ccc(NC(=O)[C@@H](N)C(c3ccccc3)c3ccccc3)cc2F)c(C)cn1.Cl.Cl
InChIInChI=1S/C28H26FN3O.2ClH/c1-18-17-31-19(2)15-24(18)23-14-13-22(16-25(23)29)32-28(33)27(30)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-17,26-27H,30H2,1-2H3,(H,32,33);2*1H/t27-;;/m0../s1
InChIKeyXWFOFKMCVPEKLK-LPCSYZHESA-N
XLogP6.45
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)phenyl]-3,3-diphenylpropanamide
CID 167525780
(2S)-2-amino-N-[3-fluoro-4-(1-methyl-2-oxopyrimidin-5-yl)phenyl]-3,3-diphenylpropanamide;hydrochloride
CID 167525840
(2S)-2-amino-N-[3-fluoro-4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3,3-diphenylpropanamide;hydrochloride
CID 167525726
(2S)-2-amino-N-[3-fluoro-4-(3-fluoro-5-methoxy-4-pyridinyl)phenyl]-3,3-diphenylpropanamide
CID 167525844
(2S)-2-amino-N-[4-(3-methyl-4-pyridinyl)phenyl]-3,3-diphenylpropanamide
CID 167525916
2-amino-N-(4-fluoro-3-methylphenyl)-2-phenylacetamide
CID 55118745
N-(3-fluoro-4-methylphenyl)-2,2-diphenylacetamide
CID 676006
(2S)-2-amino-N-[4-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]phenyl]-3,3-diphenylpropanamide
CID 175481209
[1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate
CID 175481293
[(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate
CID 175481292
(2S)-2-amino-N-[5-(1,2-dimethyl-6-oxo-3-pyridinyl)-2-pyridinyl]-3,3-diphenylpropanamide
CID 167525715
N-(3,4-difluorophenyl)-2,2-diphenylacetamide
CID 887699

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride (CID 167525917) is (2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride is Cc1cc(-c2ccc(NC(=O)[C@@H](N)C(c3ccccc3)c3ccccc3)cc2F)c(C)cn1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride?
The InChIKey is XWFOFKMCVPEKLK-LPCSYZHESA-N. The full InChI is InChI=1S/C28H26FN3O.2ClH/c1-18-17-31-19(2)15-24(18)23-14-13-22(16-25(23)29)32-28(33)27(30)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-17,26-27H,30H2,1-2H3,(H,32,33);2*1H/t27-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride?
(2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride has a molecular weight of 512.46 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride is sourced from PubChem (CID 167525917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).