2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

C22H23Cl2F3N2O3 — CID 53313367

IUPAC2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
SMILESCCC(C(=O)Nc1ccccc1N1CCCC1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22Cl2N2O.C2HF3O2/c1-2-15(14-9-10-16(21)17(22)13-14)20(25)23-18-7-3-4-8-19(18)24-11-5-6-12-24;3-2(4,5)1(6)7/h3-4,7-10,13,15H,2,5-6,11-12H2,1H3,(H,23,25);(H,6,7)
InChIKeyKIYYFQURRWNGCT-UHFFFAOYSA-N
MW491.34 g/mol
LogP6.36
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 53313367) has the molecular formula C22H23Cl2F3N2O3 and a molecular weight of 491.34 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
PubChem CID53313367
Molecular FormulaC22H23Cl2F3N2O3
Molecular Weight491.34 g/mol
Exact Mass490.10
IUPAC Name2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
SMILESCCC(C(=O)Nc1ccccc1N1CCCC1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22Cl2N2O.C2HF3O2/c1-2-15(14-9-10-16(21)17(22)13-14)20(25)23-18-7-3-4-8-19(18)24-11-5-6-12-24;3-2(4,5)1(6)7/h3-4,7-10,13,15H,2,5-6,11-12H2,1H3,(H,23,25);(H,6,7)
InChIKeyKIYYFQURRWNGCT-UHFFFAOYSA-N
XLogP6.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.34
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
CID 50985951
2-(3,4-difluorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
CID 53313359
2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
CID 53313363
2-(2-chlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide
CID 53313403
2-(2-chlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 53313394
2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 7492195
3,4-dichloro-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 960458
2-fluoro-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 52914895
2,2-difluoro-N-(2-piperidin-1-ylphenyl)acetamide
CID 103600704
2-methyl-N-(2-pyrrolidin-1-ylphenyl)pentanamide
CID 78792531
N-[2-(dimethylamino)phenyl]-2-phenylbutanamide;2,2,2-trifluoroacetic acid
CID 50985949
N-[2-(azepan-1-yl)phenyl]-2-hydroxy-2-phenylacetamide
CID 111432238

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid (CID 53313367) is 2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid is CCC(C(=O)Nc1ccccc1N1CCCC1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KIYYFQURRWNGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O.C2HF3O2/c1-2-15(14-9-10-16(21)17(22)13-14)20(25)23-18-7-3-4-8-19(18)24-11-5-6-12-24;3-2(4,5)1(6)7/h3-4,7-10,13,15H,2,5-6,11-12H2,1H3,(H,23,25);(H,6,7).
What are the key properties of 2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 491.34 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53313367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).