(2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide

C16H19F3N3O3S+ — CID 78225550

IUPAC(2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide
SMILES[H]/N=C/C1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[NH2+]2)CC1
InChIInChI=1S/C16H18F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,9-10,12,20-21H,5-8H2,(H,22,23)/p+1/b20-9+/t10-,12+/m1/s1
InChIKeyWIKZXNNJWQPKLI-FGAGOUGJSA-O
MW390.41 g/mol
LogP0.48
Rot. Bonds5

About (2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide

(2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide (PubChem CID 78225550) has the molecular formula C16H19F3N3O3S+ and a molecular weight of 390.41 g/mol. Its IUPAC name is (2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide
PubChem CID78225550
Molecular FormulaC16H19F3N3O3S+
Molecular Weight390.41 g/mol
Exact Mass390.11
IUPAC Name(2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide
SMILES[H]/N=C/C1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[NH2+]2)CC1
InChIInChI=1S/C16H18F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,9-10,12,20-21H,5-8H2,(H,22,23)/p+1/b20-9+/t10-,12+/m1/s1
InChIKeyWIKZXNNJWQPKLI-FGAGOUGJSA-O
XLogP0.48
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide (CID 78225550) is (2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide is [H]/N=C/C1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[NH2+]2)CC1.
What is the InChIKey of (2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide?
The InChIKey is WIKZXNNJWQPKLI-FGAGOUGJSA-O. The full InChI is InChI=1S/C16H18F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,9-10,12,20-21H,5-8H2,(H,22,23)/p+1/b20-9+/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide?
(2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 390.41 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 78225550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).