N-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C15H12F3N3O2 — CID 129488415

IUPACN-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESC[C@@H](C#N)N(C)C(=O)c1cc(-c2ccccc2C(F)(F)F)on1
InChIInChI=1S/C15H12F3N3O2/c1-9(8-19)21(2)14(22)12-7-13(23-20-12)10-5-3-4-6-11(10)15(16,17)18/h3-7,9H,1-2H3/t9-/m0/s1
InChIKeyGQIYFVYDNYYFIL-VIFPVBQESA-N
MW323.27 g/mol
LogP3.34
Rot. Bonds3

About N-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

N-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 129488415) has the molecular formula C15H12F3N3O2 and a molecular weight of 323.27 g/mol. Its IUPAC name is N-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID129488415
Molecular FormulaC15H12F3N3O2
Molecular Weight323.27 g/mol
Exact Mass323.09
IUPAC NameN-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESC[C@@H](C#N)N(C)C(=O)c1cc(-c2ccccc2C(F)(F)F)on1
InChIInChI=1S/C15H12F3N3O2/c1-9(8-19)21(2)14(22)12-7-13(23-20-12)10-5-3-4-6-11(10)15(16,17)18/h3-7,9H,1-2H3/t9-/m0/s1
InChIKeyGQIYFVYDNYYFIL-VIFPVBQESA-N
XLogP3.34
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-fluorophenyl)-N,N-dimethyl-1,2-oxazole-3-carboxamide
CID 37338212
5-(2-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 15988743
N-(oxan-4-yl)-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 126811277
N-(1-methyl-3-oxopyrazolidin-4-yl)-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 154795996
5-[2-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117341655
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 46474674
1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]ethanol
CID 62500368
1-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 64542408
5-[2-(1,1-difluoroethyl)phenyl]-1,2-oxazol-3-amine
CID 117321347
2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile
CID 103376245
5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide
CID 82883977
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 134054677

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 129488415) is N-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is C[C@@H](C#N)N(C)C(=O)c1cc(-c2ccccc2C(F)(F)F)on1.
What is the InChIKey of N-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is GQIYFVYDNYYFIL-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12F3N3O2/c1-9(8-19)21(2)14(22)12-7-13(23-20-12)10-5-3-4-6-11(10)15(16,17)18/h3-7,9H,1-2H3/t9-/m0/s1.
What are the key properties of N-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 323.27 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanoethyl]-N-methyl-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 129488415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).