2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide

C22H24F4N4O3 — CID 157230739

IUPAC2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide
SMILESCCC(NC(=O)C(=O)N1CC[C@H](C(=O)Cc2ccc(F)c(C(F)(F)F)c2)[C@@H]1C)C1=CCN=N1
InChIInChI=1S/C22H24F4N4O3/c1-3-17(18-6-8-27-29-18)28-20(32)21(33)30-9-7-14(12(30)2)19(31)11-13-4-5-16(23)15(10-13)22(24,25)26/h4-6,10,12,14,17H,3,7-9,11H2,1-2H3,(H,28,32)/t12-,14-,17?/m0/s1
InChIKeyOVGFVAPHFZMCQC-SAMGGIJGSA-N
MW468.45 g/mol
LogP3.44
Rot. Bonds6

About 2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide

2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide (PubChem CID 157230739) has the molecular formula C22H24F4N4O3 and a molecular weight of 468.45 g/mol. Its IUPAC name is 2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide
PubChem CID157230739
Molecular FormulaC22H24F4N4O3
Molecular Weight468.45 g/mol
Exact Mass468.18
IUPAC Name2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide
SMILESCCC(NC(=O)C(=O)N1CC[C@H](C(=O)Cc2ccc(F)c(C(F)(F)F)c2)[C@@H]1C)C1=CCN=N1
InChIInChI=1S/C22H24F4N4O3/c1-3-17(18-6-8-27-29-18)28-20(32)21(33)30-9-7-14(12(30)2)19(31)11-13-4-5-16(23)15(10-13)22(24,25)26/h4-6,10,12,14,17H,3,7-9,11H2,1-2H3,(H,28,32)/t12-,14-,17?/m0/s1
InChIKeyOVGFVAPHFZMCQC-SAMGGIJGSA-N
XLogP3.44
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane
CID 159678466
tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate
CID 160858869
tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942947
4-fluoro-N-(2-methylbutyl)-3-(trifluoromethyl)aniline
CID 63453849
4-fluoro-N-[1-(furan-2-yl)propyl]-3-(trifluoromethyl)aniline
CID 62632909
tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate
CID 155699119
1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155717879
3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-ol
CID 143164725
2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 131942096
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperidin-1-amine
CID 83009539
3-ethyl-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]pentan-2-ol
CID 103851684
1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 162264563

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide?
The IUPAC name of 2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide (CID 157230739) is 2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide.
What is the SMILES notation for 2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide?
The canonical SMILES for 2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide is CCC(NC(=O)C(=O)N1CC[C@H](C(=O)Cc2ccc(F)c(C(F)(F)F)c2)[C@@H]1C)C1=CCN=N1.
What is the InChIKey of 2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide?
The InChIKey is OVGFVAPHFZMCQC-SAMGGIJGSA-N. The full InChI is InChI=1S/C22H24F4N4O3/c1-3-17(18-6-8-27-29-18)28-20(32)21(33)30-9-7-14(12(30)2)19(31)11-13-4-5-16(23)15(10-13)22(24,25)26/h4-6,10,12,14,17H,3,7-9,11H2,1-2H3,(H,28,32)/t12-,14-,17?/m0/s1.
What are the key properties of 2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide?
2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide has a molecular weight of 468.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide is sourced from PubChem (CID 157230739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).