(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide

C16H16F3N3O2S — CID 86692747

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccccc3OC(F)(F)F)CN2)CC1
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)24-12-3-1-2-4-13(12)25-10-7-11(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,10-11,21H,5-8H2,(H,22,23)/t10-,11+/m1/s1
InChIKeyNCMJTBBRDJOYHK-MNOVXSKESA-N
MW371.38 g/mol
LogP2.58
Rot. Bonds5

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide (PubChem CID 86692747) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide
PubChem CID86692747
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccccc3OC(F)(F)F)CN2)CC1
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)24-12-3-1-2-4-13(12)25-10-7-11(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,10-11,21H,5-8H2,(H,22,23)/t10-,11+/m1/s1
InChIKeyNCMJTBBRDJOYHK-MNOVXSKESA-N
XLogP2.58
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide (CID 86692747) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccccc3OC(F)(F)F)CN2)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide?
The InChIKey is NCMJTBBRDJOYHK-MNOVXSKESA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c17-16(18,19)24-12-3-1-2-4-13(12)25-10-7-11(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,10-11,21H,5-8H2,(H,22,23)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide has a molecular weight of 371.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 86692747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).