N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide

C17H17F3N2O3 — CID 28886919

IUPACN-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide
SMILESCC(=O)N[C@]1(C(F)(F)F)C(=O)N(c2ccc(C)cc2)C(C)=C1C(C)=O
InChIInChI=1S/C17H17F3N2O3/c1-9-5-7-13(8-6-9)22-10(2)14(11(3)23)16(15(22)25,17(18,19)20)21-12(4)24/h5-8H,1-4H3,(H,21,24)/t16-/m0/s1
InChIKeyAUIGUSXZSGAYAU-INIZCTEOSA-N
MW354.33 g/mol
LogP2.64
Rot. Bonds3

About N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide

N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide (PubChem CID 28886919) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide
PubChem CID28886919
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC NameN-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide
SMILESCC(=O)N[C@]1(C(F)(F)F)C(=O)N(c2ccc(C)cc2)C(C)=C1C(C)=O
InChIInChI=1S/C17H17F3N2O3/c1-9-5-7-13(8-6-9)22-10(2)14(11(3)23)16(15(22)25,17(18,19)20)21-12(4)24/h5-8H,1-4H3,(H,21,24)/t16-/m0/s1
InChIKeyAUIGUSXZSGAYAU-INIZCTEOSA-N
XLogP2.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide?
The IUPAC name of N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide (CID 28886919) is N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide?
The canonical SMILES for N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide is CC(=O)N[C@]1(C(F)(F)F)C(=O)N(c2ccc(C)cc2)C(C)=C1C(C)=O.
What is the InChIKey of N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide?
The InChIKey is AUIGUSXZSGAYAU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-9-5-7-13(8-6-9)22-10(2)14(11(3)23)16(15(22)25,17(18,19)20)21-12(4)24/h5-8H,1-4H3,(H,21,24)/t16-/m0/s1.
What are the key properties of N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide?
N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide has a molecular weight of 354.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide is sourced from PubChem (CID 28886919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).