(3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H21F3N2O4 — CID 120951262

IUPAC(3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)NC(CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccc(C)cc1
InChIInChI=1S/C18H21F3N2O4/c1-10-3-5-12(6-4-10)15(22-11(2)24)7-16(25)23-8-13(17(26)27)14(9-23)18(19,20)21/h3-6,13-15H,7-9H2,1-2H3,(H,22,24)(H,26,27)/t13-,14-,15?/m1/s1
InChIKeyQQFRIGLABQYXPS-GRKKQISMSA-N
MW386.37 g/mol
LogP2.28
Rot. Bonds5

About (3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951262) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is (3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951262
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name(3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)NC(CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccc(C)cc1
InChIInChI=1S/C18H21F3N2O4/c1-10-3-5-12(6-4-10)15(22-11(2)24)7-16(25)23-8-13(17(26)27)14(9-23)18(19,20)21/h3-6,13-15H,7-9H2,1-2H3,(H,22,24)(H,26,27)/t13-,14-,15?/m1/s1
InChIKeyQQFRIGLABQYXPS-GRKKQISMSA-N
XLogP2.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-hydroxypiperidin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 110883945
N-[1-(4-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 51194749
N-[(1S)-3-oxo-1-phenyl-3-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propyl]acetamide
CID 36940029
N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 30136874
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258935
N-[3-(4-benzhydrylpiperazin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 85475091
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 119546172
N-[1-(4-methylphenyl)-3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]acetamide
CID 134049216
2-[4-[3-acetamido-3-(4-methylphenyl)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 78805058
N-[(1S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
CID 32684724
N-[(1R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
CID 32684720

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951262) is (3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(=O)NC(CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccc(C)cc1.
What is the InChIKey of (3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QQFRIGLABQYXPS-GRKKQISMSA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-10-3-5-12(6-4-10)15(22-11(2)24)7-16(25)23-8-13(17(26)27)14(9-23)18(19,20)21/h3-6,13-15H,7-9H2,1-2H3,(H,22,24)(H,26,27)/t13-,14-,15?/m1/s1.
What are the key properties of (3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 386.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-acetamido-3-(4-methylphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).