(3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide

C18H20F3N3O4S — CID 164636970

IUPAC(3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@H]1CCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)ccc2C)C1
InChIInChI=1S/C18H20F3N3O4S/c1-3-22-17(25)13-6-7-24(10-13)29(26,27)15-8-12(5-4-11(15)2)14-9-16(28-23-14)18(19,20)21/h4-5,8-9,13H,3,6-7,10H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyJTWWWFSDJOMDMN-ZDUSSCGKSA-N
MW431.44 g/mol
LogP2.82
Rot. Bonds5

About (3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide

(3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide (PubChem CID 164636970) has the molecular formula C18H20F3N3O4S and a molecular weight of 431.44 g/mol. Its IUPAC name is (3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide
PubChem CID164636970
Molecular FormulaC18H20F3N3O4S
Molecular Weight431.44 g/mol
Exact Mass431.11
IUPAC Name(3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@H]1CCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)ccc2C)C1
InChIInChI=1S/C18H20F3N3O4S/c1-3-22-17(25)13-6-7-24(10-13)29(26,27)15-8-12(5-4-11(15)2)14-9-16(28-23-14)18(19,20)21/h4-5,8-9,13H,3,6-7,10H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyJTWWWFSDJOMDMN-ZDUSSCGKSA-N
XLogP2.82
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-4-carboxamide
CID 27234823
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 94764138
3-[4-ethyl-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-1,2-oxazole
CID 46396326
1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 46366026
N-benzyl-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]sulfonylpiperidine-4-carboxamide
CID 46366042
(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92731305
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 94381355
N-ethyl-2-methyl-N-phenyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide
CID 46396177
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 92731324
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
N-cyclopentyl-1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]sulfonylpiperidine-4-carboxamide
CID 46366050
1-(2,5-dimethylphenyl)sulfonyl-N-pentylpiperidine-3-carboxamide
CID 133254995

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide (CID 164636970) is (3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide is CCNC(=O)[C@H]1CCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)ccc2C)C1.
What is the InChIKey of (3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide?
The InChIKey is JTWWWFSDJOMDMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20F3N3O4S/c1-3-22-17(25)13-6-7-24(10-13)29(26,27)15-8-12(5-4-11(15)2)14-9-16(28-23-14)18(19,20)21/h4-5,8-9,13H,3,6-7,10H2,1-2H3,(H,22,25)/t13-/m0/s1.
What are the key properties of (3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide?
(3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-1-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 164636970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).