N-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide

C20H23F3N2O4 — CID 2967820

IUPACN-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide
SMILESCC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1(NC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O4/c1-12-16(13(2)26)19(20(21,22)23,24-17(27)14-7-4-3-5-8-14)18(28)25(12)11-15-9-6-10-29-15/h6,9-10,14H,3-5,7-8,11H2,1-2H3,(H,24,27)
InChIKeySXRQZFLYANIFBP-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.48
Rot. Bonds5

About N-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide

N-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide (PubChem CID 2967820) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is N-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide
PubChem CID2967820
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC NameN-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide
SMILESCC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1(NC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O4/c1-12-16(13(2)26)19(20(21,22)23,24-17(27)14-7-4-3-5-8-14)18(28)25(12)11-15-9-6-10-29-15/h6,9-10,14H,3-5,7-8,11H2,1-2H3,(H,24,27)
InChIKeySXRQZFLYANIFBP-UHFFFAOYSA-N
XLogP3.48
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]furan-2-carboxamide
CID 162515877
N-{2-Furan-2-yl-1-[(furan-2-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5755140
N-[2-Furan-2-yl-1-(pyrrolidine-1-carbonyl)-vinyl]-benzamide
CID 5765235
N-[2-Furan-2-yl-1-(4-methyl-piperidine-1-carbonyl)-vinyl]-benzamide
CID 5344059
N-[2-(5-methyl-2-furyl)-1-({[2-(4-morpholinyl)ethyl]amino}carbonyl)vinyl]benzamide
CID 5292081
1-(2-Benzoylamino-3-furan-2-yl-acryloyl)-piperidine-4-carboxylic acid amide
CID 5765231
N-Furfuryl-1-cyclohexanecarboxamide
CID 240161
1-[(N-acetylglycyl)(2-furylmethyl)amino]-N-cyclohexylcyclohexanecarboxamide
CID 3240475
2-cyclohexyl-N-(furan-2-ylmethyl)acetamide
CID 806872
N~1~-{3-[(2-Furylmethyl)amino]-3-oxopropyl}-4-methylbenzamide
CID 2978176
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 16301230
N-(2-(dimethylamino)-2-(furan-2-yl)ethyl)-4-(trifluoromethyl)benzamide
CID 16394140

Frequently Asked Questions

What is the IUPAC name of N-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide (CID 2967820) is N-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide is CC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1(NC(=O)C1CCCCC1)C(F)(F)F.
What is the InChIKey of N-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide?
The InChIKey is SXRQZFLYANIFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O4/c1-12-16(13(2)26)19(20(21,22)23,24-17(27)14-7-4-3-5-8-14)18(28)25(12)11-15-9-6-10-29-15/h6,9-10,14H,3-5,7-8,11H2,1-2H3,(H,24,27).
What are the key properties of N-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide?
N-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide has a molecular weight of 412.41 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 2967820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).