(2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

C22H25F3N2O3 — CID 50985951

IUPAC(2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O.C2HF3O2/c1-2-17(16-10-4-3-5-11-16)20(23)21-18-12-6-7-13-19(18)22-14-8-9-15-22;3-2(4,5)1(6)7/h3-7,10-13,17H,2,8-9,14-15H2,1H3,(H,21,23);(H,6,7)/t17-;/m0./s1
InChIKeyZNDBLWURYCQZKZ-LMOVPXPDSA-N
MW422.45 g/mol
LogP5.05
Rot. Bonds5

About (2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

(2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 50985951) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is (2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
PubChem CID50985951
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name(2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O.C2HF3O2/c1-2-17(16-10-4-3-5-11-16)20(23)21-18-12-6-7-13-19(18)22-14-8-9-15-22;3-2(4,5)1(6)7/h3-7,10-13,17H,2,8-9,14-15H2,1H3,(H,21,23);(H,6,7)/t17-;/m0./s1
InChIKeyZNDBLWURYCQZKZ-LMOVPXPDSA-N
XLogP5.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
CID 53313363
2-(3,4-difluorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
CID 53313359
2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
CID 53313367
2-(2-chlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide
CID 53313403
2-fluoro-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 52914895
N-[2-(dimethylamino)phenyl]-2-phenylbutanamide;2,2,2-trifluoroacetic acid
CID 50985949
2-(2-chlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 53313394
N-[2-[ethyl(methyl)amino]phenyl]-2-phenylbutanamide;2,2,2-trifluoroacetic acid
CID 51003799
N-[2-(azepan-1-yl)phenyl]-2-hydroxy-2-phenylacetamide
CID 111432238
N-(2-fluorophenyl)-2-phenylbutanamide
CID 3897268
(2R)-N-(2-fluorophenyl)-2-phenylbutanamide
CID 7313846
2,2-difluoro-N-(2-piperidin-1-ylphenyl)acetamide
CID 103600704

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid (CID 50985951) is (2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid is CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZNDBLWURYCQZKZ-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H24N2O.C2HF3O2/c1-2-17(16-10-4-3-5-11-16)20(23)21-18-12-6-7-13-19(18)22-14-8-9-15-22;3-2(4,5)1(6)7/h3-7,10-13,17H,2,8-9,14-15H2,1H3,(H,21,23);(H,6,7)/t17-;/m0./s1.
What are the key properties of (2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
(2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 422.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 50985951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).