(2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C14H18F3N3O3S — CID 56719231

IUPAC(2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O3S/c1-2-19-13(21)11-7-9(18)8-20(11)24(22,23)12-6-4-3-5-10(12)14(15,16)17/h3-6,9,11H,2,7-8,18H2,1H3,(H,19,21)/t9-,11+/m1/s1
InChIKeyYPEZDNHEGOLTFC-KOLCDFICSA-N
MW365.38 g/mol
LogP0.93
Rot. Bonds4

About (2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 56719231) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID56719231
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC Name(2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O3S/c1-2-19-13(21)11-7-9(18)8-20(11)24(22,23)12-6-4-3-5-10(12)14(15,16)17/h3-6,9,11H,2,7-8,18H2,1H3,(H,19,21)/t9-,11+/m1/s1
InChIKeyYPEZDNHEGOLTFC-KOLCDFICSA-N
XLogP0.93
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582058
N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 2462700
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 60519923
(2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide
CID 118759074
1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one
CID 68644078
1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 166530320
N-(furan-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 4881632
(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8689855
2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 20793819
(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 79410488
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 56719231) is (2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](N)CN1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is YPEZDNHEGOLTFC-KOLCDFICSA-N. The full InChI is InChI=1S/C14H18F3N3O3S/c1-2-19-13(21)11-7-9(18)8-20(11)24(22,23)12-6-4-3-5-10(12)14(15,16)17/h3-6,9,11H,2,7-8,18H2,1H3,(H,19,21)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 365.38 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56719231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).