N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C20H22F3N3O2 — CID 110642182

IUPACN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)C2CCCN2C(=O)C(F)(F)F)c(C)n1-c1ccccc1
InChIInChI=1S/C20H22F3N3O2/c1-13-11-15(14(2)26(13)16-7-4-3-5-8-16)12-24-18(27)17-9-6-10-25(17)19(28)20(21,22)23/h3-5,7-8,11,17H,6,9-10,12H2,1-2H3,(H,24,27)
InChIKeyZLFJZIYIFBWPHU-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.26
Rot. Bonds4

About N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110642182) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110642182
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)C2CCCN2C(=O)C(F)(F)F)c(C)n1-c1ccccc1
InChIInChI=1S/C20H22F3N3O2/c1-13-11-15(14(2)26(13)16-7-4-3-5-8-16)12-24-18(27)17-9-6-10-25(17)19(28)20(21,22)23/h3-5,7-8,11,17H,6,9-10,12H2,1-2H3,(H,24,27)
InChIKeyZLFJZIYIFBWPHU-UHFFFAOYSA-N
XLogP3.26
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]cyclobutanecarboxamide
CID 110642184
N-[(1-methylindol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110371599
N-[(5-phenylthiophen-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110292509
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110405201
N-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 86587583
(2R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370736
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 165362024
methyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110754462
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110319952
N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 112502055
N-(2-chlorophenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343933
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110642182) is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is Cc1cc(CNC(=O)C2CCCN2C(=O)C(F)(F)F)c(C)n1-c1ccccc1.
What is the InChIKey of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is ZLFJZIYIFBWPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-13-11-15(14(2)26(13)16-7-4-3-5-8-16)12-24-18(27)17-9-6-10-25(17)19(28)20(21,22)23/h3-5,7-8,11,17H,6,9-10,12H2,1-2H3,(H,24,27).
What are the key properties of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 393.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110642182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).