(2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C16H20F3N3O2 — CID 94588954

IUPAC(2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCN(C(=O)CN1CCC[C@H]1C(=O)NCC(F)(F)F)c1ccccc1
InChIInChI=1S/C16H20F3N3O2/c1-21(12-6-3-2-4-7-12)14(23)10-22-9-5-8-13(22)15(24)20-11-16(17,18)19/h2-4,6-7,13H,5,8-11H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyULLYJJPCWBZXNA-ZDUSSCGKSA-N
MW343.35 g/mol
LogP1.79
Rot. Bonds5

About (2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 94588954) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is (2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID94588954
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name(2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCN(C(=O)CN1CCC[C@H]1C(=O)NCC(F)(F)F)c1ccccc1
InChIInChI=1S/C16H20F3N3O2/c1-21(12-6-3-2-4-7-12)14(23)10-22-9-5-8-13(22)15(24)20-11-16(17,18)19/h2-4,6-7,13H,5,8-11H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyULLYJJPCWBZXNA-ZDUSSCGKSA-N
XLogP1.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(N-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441165
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 78942501
3-methyl-1-[2-(N-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 107072416
2-[2-(hydroxymethyl)piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 60684693
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 62467967
(2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910568
2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-methyl-N-phenylacetamide;hydrochloride
CID 119926165
1-ethyl-N-(2-hydroxy-2-phenylpropyl)piperidine-2-carboxamide
CID 111335036
(2S)-N-benzyl-1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67620978
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 47070642
N-methyl-N-phenyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914951
2-[2-(aminomethyl)piperidin-1-yl]-N-methyl-N-phenylacetamide;hydrochloride
CID 119916209

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 94588954) is (2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CN(C(=O)CN1CCC[C@H]1C(=O)NCC(F)(F)F)c1ccccc1.
What is the InChIKey of (2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is ULLYJJPCWBZXNA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-21(12-6-3-2-4-7-12)14(23)10-22-9-5-8-13(22)15(24)20-11-16(17,18)19/h2-4,6-7,13H,5,8-11H2,1H3,(H,20,24)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 343.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 94588954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).