N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C17H22F3N3O2 — CID 110288042

IUPACN-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCN(C)c1ccc(CCNC(=O)C2CCCN2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H22F3N3O2/c1-22(2)13-7-5-12(6-8-13)9-10-21-15(24)14-4-3-11-23(14)16(25)17(18,19)20/h5-8,14H,3-4,9-11H2,1-2H3,(H,21,24)
InChIKeyMGJDJTNBRFGBEV-UHFFFAOYSA-N
MW357.38 g/mol
LogP1.96
Rot. Bonds5

About N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110288042) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110288042
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC NameN-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCN(C)c1ccc(CCNC(=O)C2CCCN2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H22F3N3O2/c1-22(2)13-7-5-12(6-8-13)9-10-21-15(24)14-4-3-11-23(14)16(25)17(18,19)20/h5-8,14H,3-4,9-11H2,1-2H3,(H,21,24)
InChIKeyMGJDJTNBRFGBEV-UHFFFAOYSA-N
XLogP1.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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
4-[2-[(1-propanoylpiperidine-2-carbonyl)amino]ethyl]benzoic acid
CID 119168696
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
N-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110368495
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110287279
(2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 37269038
N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 112502055
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 25347508
N-[(1-methylindol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110371599
N-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110370397
1-cyclohexyl-N-[2-[4-(dimethylamino)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 110627054

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110288042) is N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is CN(C)c1ccc(CCNC(=O)C2CCCN2C(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is MGJDJTNBRFGBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-22(2)13-7-5-12(6-8-13)9-10-21-15(24)14-4-3-11-23(14)16(25)17(18,19)20/h5-8,14H,3-4,9-11H2,1-2H3,(H,21,24).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 357.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110288042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).