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

C12H14F3N3O2 — CID 46500723

IUPACN-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide
SMILESCCCCC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N
InChIInChI=1S/C12H14F3N3O2/c1-3-4-5-9(19)18-11(12(13,14)15)8(6-16)7(2)17-10(11)20/h3-5H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyMCHGAVZTTWEPAC-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.52
Rot. Bonds4

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

N-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide (PubChem CID 46500723) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is N-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide.

Molecular Properties

Compound NameN-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide
PubChem CID46500723
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC NameN-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide
SMILESCCCCC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N
InChIInChI=1S/C12H14F3N3O2/c1-3-4-5-9(19)18-11(12(13,14)15)8(6-16)7(2)17-10(11)20/h3-5H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyMCHGAVZTTWEPAC-UHFFFAOYSA-N
XLogP1.52
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]acetamide
CID 7102119
N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(4-methoxyphenyl)propanamide
CID 1421680
methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 42587825
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide
CID 42587829
methyl 4-(ethoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 2962150
methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 29063531
N-(4-cyanophenyl)pentanamide
CID 2162994
N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide
CID 92651778
N-(2-cyanopropan-2-yl)pentanamide
CID 60966959
N-(cyanomethyl)pentanamide;hydrochloride
CID 141008965
oxalonitrile;pentanoic acid
CID 160836976
N-(3,4-dicyanophenyl)pentanamide
CID 113240271

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide?
The IUPAC name of N-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide (CID 46500723) is N-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide.
What is the SMILES notation for N-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide?
The canonical SMILES for N-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide is CCCCC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N.
What is the InChIKey of N-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide?
The InChIKey is MCHGAVZTTWEPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-3-4-5-9(19)18-11(12(13,14)15)8(6-16)7(2)17-10(11)20/h3-5H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of N-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide?
N-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide has a molecular weight of 289.26 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide is sourced from PubChem (CID 46500723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).