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

C18H17F3N4O4S — CID 162363590

IUPACN-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
SMILESCS(=O)(=O)C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1C#N
InChIInChI=1S/C18H17F3N4O4S/c1-30(27,28)9-14-6-13(8-25(14)10-22)24-16(26)17-23-7-15(29-17)11-3-2-4-12(5-11)18(19,20)21/h2-5,7,13-14H,6,8-9H2,1H3,(H,24,26)/t13-,14+/m1/s1
InChIKeyFFICYXDKTTWXRX-KGLIPLIRSA-N
MW442.42 g/mol
LogP2.06
Rot. Bonds5

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

N-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 162363590) has the molecular formula C18H17F3N4O4S and a molecular weight of 442.42 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID162363590
Molecular FormulaC18H17F3N4O4S
Molecular Weight442.42 g/mol
Exact Mass442.09
IUPAC NameN-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
SMILESCS(=O)(=O)C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1C#N
InChIInChI=1S/C18H17F3N4O4S/c1-30(27,28)9-14-6-13(8-25(14)10-22)24-16(26)17-23-7-15(29-17)11-3-2-4-12(5-11)18(19,20)21/h2-5,7,13-14H,6,8-9H2,1H3,(H,24,26)/t13-,14+/m1/s1
InChIKeyFFICYXDKTTWXRX-KGLIPLIRSA-N
XLogP2.06
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 162363607
N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 162363667
2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 175393537
N-[(3R,5S)-1-cyano-5-[(dimethylamino)methyl]pyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide
CID 155212298
N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
CID 168909358
N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane
CID 156881467
5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide
CID 10267681
N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 168909044
5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
CID 155212531
tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate
CID 155711951
N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 86883697
1-[4-[5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazin-1-yl]ethanone
CID 126758520

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide (CID 162363590) is N-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide is CS(=O)(=O)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,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is FFICYXDKTTWXRX-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H17F3N4O4S/c1-30(27,28)9-14-6-13(8-25(14)10-22)24-16(26)17-23-7-15(29-17)11-3-2-4-12(5-11)18(19,20)21/h2-5,7,13-14H,6,8-9H2,1H3,(H,24,26)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
N-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 442.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 162363590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).