3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide

C22H23F4N3O3 — CID 170300828

IUPAC3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide
SMILESO=C(CCc1cc(C2(C(F)(F)F)CCC2)[nH]c1-c1ccc(F)cc1)N[C@@H]1C(=O)NC[C@H]1O
InChIInChI=1S/C22H23F4N3O3/c23-14-5-2-12(3-6-14)18-13(4-7-17(31)29-19-15(30)11-27-20(19)32)10-16(28-18)21(8-1-9-21)22(24,25)26/h2-3,5-6,10,15,19,28,30H,1,4,7-9,11H2,(H,27,32)(H,29,31)/t15-,19+/m1/s1
InChIKeyIZUMOLAJPSCRTB-BEFAXECRSA-N
MW453.44 g/mol
LogP2.71
Rot. Bonds6

About 3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide

3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide (PubChem CID 170300828) has the molecular formula C22H23F4N3O3 and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide
PubChem CID170300828
Molecular FormulaC22H23F4N3O3
Molecular Weight453.44 g/mol
Exact Mass453.17
IUPAC Name3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide
SMILESO=C(CCc1cc(C2(C(F)(F)F)CCC2)[nH]c1-c1ccc(F)cc1)N[C@@H]1C(=O)NC[C@H]1O
InChIInChI=1S/C22H23F4N3O3/c23-14-5-2-12(3-6-14)18-13(4-7-17(31)29-19-15(30)11-27-20(19)32)10-16(28-18)21(8-1-9-21)22(24,25)26/h2-3,5-6,10,15,19,28,30H,1,4,7-9,11H2,(H,27,32)(H,29,31)/t15-,19+/m1/s1
InChIKeyIZUMOLAJPSCRTB-BEFAXECRSA-N
XLogP2.71
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide (CID 170300828) is 3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide is O=C(CCc1cc(C2(C(F)(F)F)CCC2)[nH]c1-c1ccc(F)cc1)N[C@@H]1C(=O)NC[C@H]1O.
What is the InChIKey of 3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide?
The InChIKey is IZUMOLAJPSCRTB-BEFAXECRSA-N. The full InChI is InChI=1S/C22H23F4N3O3/c23-14-5-2-12(3-6-14)18-13(4-7-17(31)29-19-15(30)11-27-20(19)32)10-16(28-18)21(8-1-9-21)22(24,25)26/h2-3,5-6,10,15,19,28,30H,1,4,7-9,11H2,(H,27,32)(H,29,31)/t15-,19+/m1/s1.
What are the key properties of 3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide?
3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide has a molecular weight of 453.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-5-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 170300828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).