2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid

C19H19Cl2F3N2O5 — CID 90314453

IUPAC2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid
SMILESCC(CCc1ccc(Cl)c(Cl)c1)NC(=O)C1=C(O)C(=O)N(C(CC(F)(F)F)C(=O)O)C1
InChIInChI=1S/C19H19Cl2F3N2O5/c1-9(2-3-10-4-5-12(20)13(21)6-10)25-16(28)11-8-26(17(29)15(11)27)14(18(30)31)7-19(22,23)24/h4-6,9,14,27H,2-3,7-8H2,1H3,(H,25,28)(H,30,31)
InChIKeyJFKTVWSDGDJIRI-UHFFFAOYSA-N
MW483.27 g/mol
LogP3.49
Rot. Bonds8

About 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid

2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid (PubChem CID 90314453) has the molecular formula C19H19Cl2F3N2O5 and a molecular weight of 483.27 g/mol. Its IUPAC name is 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid
PubChem CID90314453
Molecular FormulaC19H19Cl2F3N2O5
Molecular Weight483.27 g/mol
Exact Mass482.06
IUPAC Name2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid
SMILESCC(CCc1ccc(Cl)c(Cl)c1)NC(=O)C1=C(O)C(=O)N(C(CC(F)(F)F)C(=O)O)C1
InChIInChI=1S/C19H19Cl2F3N2O5/c1-9(2-3-10-4-5-12(20)13(21)6-10)25-16(28)11-8-26(17(29)15(11)27)14(18(30)31)7-19(22,23)24/h4-6,9,14,27H,2-3,7-8H2,1H3,(H,25,28)(H,30,31)
InChIKeyJFKTVWSDGDJIRI-UHFFFAOYSA-N
XLogP3.49
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.27
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 86728184
2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 89489460
N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 90306356
1-(cyclopropylmethyl)-N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 90314980
N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-5-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrrole-3-carboxamide
CID 154473217
N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89480017
N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-[2-(3-methylbutanoylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 90314371
N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489676
N-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 90302353
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(5-methylhexyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 158847179
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-[(2S)-2-phenylpropyl]-2H-pyrrole-3-carboxamide
CID 90302376
N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide
CID 89477724

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid (CID 90314453) is 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid is CC(CCc1ccc(Cl)c(Cl)c1)NC(=O)C1=C(O)C(=O)N(C(CC(F)(F)F)C(=O)O)C1.
What is the InChIKey of 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid?
The InChIKey is JFKTVWSDGDJIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N2O5/c1-9(2-3-10-4-5-12(20)13(21)6-10)25-16(28)11-8-26(17(29)15(11)27)14(18(30)31)7-19(22,23)24/h4-6,9,14,27H,2-3,7-8H2,1H3,(H,25,28)(H,30,31).
What are the key properties of 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid?
2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid has a molecular weight of 483.27 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 90314453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).