N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide

C17H15F3N4O2 — CID 162363607

IUPACN-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1C#N
InChIInChI=1S/C17H15F3N4O2/c1-10-5-13(8-24(10)9-21)23-15(25)16-22-7-14(26-16)11-3-2-4-12(6-11)17(18,19)20/h2-4,6-7,10,13H,5,8H2,1H3,(H,23,25)/t10-,13-/m1/s1
InChIKeyLGCMXEKXOHJBFS-ZWNOBZJWSA-N
MW364.33 g/mol
LogP3.03
Rot. Bonds3

About N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide

N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 162363607) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID162363607
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC NameN-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1C#N
InChIInChI=1S/C17H15F3N4O2/c1-10-5-13(8-24(10)9-21)23-15(25)16-22-7-14(26-16)11-3-2-4-12(6-11)17(18,19)20/h2-4,6-7,10,13H,5,8H2,1H3,(H,23,25)/t10-,13-/m1/s1
InChIKeyLGCMXEKXOHJBFS-ZWNOBZJWSA-N
XLogP3.03
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide (CID 162363607) is N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide is C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1C#N.
What is the InChIKey of N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is LGCMXEKXOHJBFS-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c1-10-5-13(8-24(10)9-21)23-15(25)16-22-7-14(26-16)11-3-2-4-12(6-11)17(18,19)20/h2-4,6-7,10,13H,5,8H2,1H3,(H,23,25)/t10-,13-/m1/s1.
What are the key properties of N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 364.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 162363607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).