N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide

C21H28F3N3O5S — CID 55743705

IUPACN-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCC1CN(S(=O)(=O)CCNC(=O)C2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC(C)O1
InChIInChI=1S/C21H28F3N3O5S/c1-14-10-27(11-15(2)32-14)33(30,31)7-6-25-20(29)17-9-19(28)26(13-17)12-16-4-3-5-18(8-16)21(22,23)24/h3-5,8,14-15,17H,6-7,9-13H2,1-2H3,(H,25,29)
InChIKeyOIARJZZYAKQCOZ-UHFFFAOYSA-N
MW491.53 g/mol
LogP1.61
Rot. Bonds7

About N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide

N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 55743705) has the molecular formula C21H28F3N3O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID55743705
Molecular FormulaC21H28F3N3O5S
Molecular Weight491.53 g/mol
Exact Mass491.17
IUPAC NameN-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCC1CN(S(=O)(=O)CCNC(=O)C2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC(C)O1
InChIInChI=1S/C21H28F3N3O5S/c1-14-10-27(11-15(2)32-14)33(30,31)7-6-25-20(29)17-9-19(28)26(13-17)12-16-4-3-5-18(8-16)21(22,23)24/h3-5,8,14-15,17H,6-7,9-13H2,1-2H3,(H,25,29)
InChIKeyOIARJZZYAKQCOZ-UHFFFAOYSA-N
XLogP1.61
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide
CID 59009078
4-cyclopentylsulfonyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide
CID 67169873
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]morpholine-4-sulfonamide
CID 16919904
1-(ethylsulfonyl)-N-[3-(trifluoromethyl)benzyl]piperidine-4-carboxamide
CID 18200302
1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one
CID 42881971
N-(2-morpholin-4-ylethyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47039152
(3R)-N-(2-morpholin-4-ylethyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 52270511
(3S)-N-(2-morpholin-4-ylethyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 52270512
(3R)-N-[(2S)-2-morpholin-4-ylpropyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 52271811
(3R)-N-[(2R)-2-morpholin-4-ylpropyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 52271812
(3S)-N-[(2S)-2-morpholin-4-ylpropyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 52271813
(3S)-N-[(2R)-2-morpholin-4-ylpropyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 52271814

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 55743705) is N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is CC1CN(S(=O)(=O)CCNC(=O)C2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC(C)O1.
What is the InChIKey of N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is OIARJZZYAKQCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O5S/c1-14-10-27(11-15(2)32-14)33(30,31)7-6-25-20(29)17-9-19(28)26(13-17)12-16-4-3-5-18(8-16)21(22,23)24/h3-5,8,14-15,17H,6-7,9-13H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55743705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).