N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide

C9H8F3N3O2 — CID 7102119

IUPACN-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide
SMILESCC(=O)N[C@@]1(C(F)(F)F)C(=O)NC(C)=C1C#N
InChIInChI=1S/C9H8F3N3O2/c1-4-6(3-13)8(7(17)14-4,9(10,11)12)15-5(2)16/h1-2H3,(H,14,17)(H,15,16)/t8-/m1/s1
InChIKeyRMNPBYDOBFXBFH-MRVPVSSYSA-N
MW247.18 g/mol
LogP0.35
Rot. Bonds1

About N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide

N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide (PubChem CID 7102119) has the molecular formula C9H8F3N3O2 and a molecular weight of 247.18 g/mol. Its IUPAC name is N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide
PubChem CID7102119
Molecular FormulaC9H8F3N3O2
Molecular Weight247.18 g/mol
Exact Mass247.06
IUPAC NameN-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide
SMILESCC(=O)N[C@@]1(C(F)(F)F)C(=O)NC(C)=C1C#N
InChIInChI=1S/C9H8F3N3O2/c1-4-6(3-13)8(7(17)14-4,9(10,11)12)15-5(2)16/h1-2H3,(H,14,17)(H,15,16)/t8-/m1/s1
InChIKeyRMNPBYDOBFXBFH-MRVPVSSYSA-N
XLogP0.35
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide?
The IUPAC name of N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide (CID 7102119) is N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide?
The canonical SMILES for N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide is CC(=O)N[C@@]1(C(F)(F)F)C(=O)NC(C)=C1C#N.
What is the InChIKey of N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide?
The InChIKey is RMNPBYDOBFXBFH-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8F3N3O2/c1-4-6(3-13)8(7(17)14-4,9(10,11)12)15-5(2)16/h1-2H3,(H,14,17)(H,15,16)/t8-/m1/s1.
What are the key properties of N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide?
N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide has a molecular weight of 247.18 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide is sourced from PubChem (CID 7102119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).