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

C19H22F3N3O4S — CID 46947786

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCOCCN1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C19H22F3N3O4S/c1-29-9-8-25-11-13(10-15(25)17(26)24-18(12-23)6-7-18)30(27,28)16-5-3-2-4-14(16)19(20,21)22/h2-5,13,15H,6-11H2,1H3,(H,24,26)/t13-,15+/m1/s1
InChIKeyADTNMIPKLMILBV-HIFRSBDPSA-N
MW445.46 g/mol
LogP1.74
Rot. Bonds7

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

(2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46947786) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46947786
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCOCCN1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C19H22F3N3O4S/c1-29-9-8-25-11-13(10-15(25)17(26)24-18(12-23)6-7-18)30(27,28)16-5-3-2-4-14(16)19(20,21)22/h2-5,13,15H,6-11H2,1H3,(H,24,26)/t13-,15+/m1/s1
InChIKeyADTNMIPKLMILBV-HIFRSBDPSA-N
XLogP1.74
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46947786) is (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is COCCN1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ADTNMIPKLMILBV-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H22F3N3O4S/c1-29-9-8-25-11-13(10-15(25)17(26)24-18(12-23)6-7-18)30(27,28)16-5-3-2-4-14(16)19(20,21)22/h2-5,13,15H,6-11H2,1H3,(H,24,26)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 445.46 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46947786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).