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

C18H15F6N3O4S — CID 46947412

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2C(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H15F6N3O4S/c19-17(20,21)11-3-1-2-4-13(11)32(30,31)10-7-12(14(28)26-16(9-25)5-6-16)27(8-10)15(29)18(22,23)24/h1-4,10,12H,5-8H2,(H,26,28)/t10-,12+/m1/s1
InChIKeyILGZRAMXTLPBSV-PWSUYJOCSA-N
MW483.39 g/mol
LogP2.18
Rot. Bonds4

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

(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46947412) has the molecular formula C18H15F6N3O4S and a molecular weight of 483.39 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46947412
Molecular FormulaC18H15F6N3O4S
Molecular Weight483.39 g/mol
Exact Mass483.07
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2C(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H15F6N3O4S/c19-17(20,21)11-3-1-2-4-13(11)32(30,31)10-7-12(14(28)26-16(9-25)5-6-16)27(8-10)15(29)18(22,23)24/h1-4,10,12H,5-8H2,(H,26,28)/t10-,12+/m1/s1
InChIKeyILGZRAMXTLPBSV-PWSUYJOCSA-N
XLogP2.18
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46947412) is (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2C(=O)C(F)(F)F)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ILGZRAMXTLPBSV-PWSUYJOCSA-N. The full InChI is InChI=1S/C18H15F6N3O4S/c19-17(20,21)11-3-1-2-4-13(11)32(30,31)10-7-12(14(28)26-16(9-25)5-6-16)27(8-10)15(29)18(22,23)24/h1-4,10,12H,5-8H2,(H,26,28)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 483.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2,2-trifluoroacetyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46947412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).