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

C23H27F3N2O3 — CID 53313363

IUPAC2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
SMILESCCC(C(=O)Nc1ccccc1N1CCCC1)c1cccc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O.C2HF3O2/c1-3-18(17-10-8-9-16(2)15-17)21(24)22-19-11-4-5-12-20(19)23-13-6-7-14-23;3-2(4,5)1(6)7/h4-5,8-12,15,18H,3,6-7,13-14H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyMGHUFUCSVLIZEO-UHFFFAOYSA-N
MW436.47 g/mol
LogP5.36
Rot. Bonds5

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

2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 53313363) has the molecular formula C23H27F3N2O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
PubChem CID53313363
Molecular FormulaC23H27F3N2O3
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Name2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
SMILESCCC(C(=O)Nc1ccccc1N1CCCC1)c1cccc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O.C2HF3O2/c1-3-18(17-10-8-9-16(2)15-17)21(24)22-19-11-4-5-12-20(19)23-13-6-7-14-23;3-2(4,5)1(6)7/h4-5,8-12,15,18H,3,6-7,13-14H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyMGHUFUCSVLIZEO-UHFFFAOYSA-N
XLogP5.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.36
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-(3,4-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
2-(2-chlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 53313394
N-[2-(azepan-1-yl)phenyl]-2-hydroxy-2-phenylacetamide
CID 111432238
N-[2-(dimethylamino)phenyl]-2-phenylbutanamide;2,2,2-trifluoroacetic acid
CID 50985949
N-[2-[ethyl(methyl)amino]phenyl]-2-phenylbutanamide;2,2,2-trifluoroacetic acid
CID 51003799
2,2-difluoro-N-(2-piperidin-1-ylphenyl)acetamide
CID 103600704
2-methyl-N-(2-pyrrolidin-1-ylphenyl)pentanamide
CID 78792531
(2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
CID 92999639

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid (CID 53313363) is 2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid is CCC(C(=O)Nc1ccccc1N1CCCC1)c1cccc(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MGHUFUCSVLIZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O.C2HF3O2/c1-3-18(17-10-8-9-16(2)15-17)21(24)22-19-11-4-5-12-20(19)23-13-6-7-14-23;3-2(4,5)1(6)7/h4-5,8-12,15,18H,3,6-7,13-14H2,1-2H3,(H,22,24);(H,6,7).
What are the key properties of 2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.47 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53313363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).