(Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one

C36H38F7IN4O4 — CID 159874422

IUPAC(Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1cc(C)cc(C2CC(=O)N(/C=C/C(=O)N3CC(F)(F)C3)C2)c1.Cc1cc(C2CNC(=O)C2)cc(C(F)(F)F)c1.O=C(/C=C\I)N1CC(F)(F)C1
InChIInChI=1S/C18H20F2N2O2.C12H12F3NO.C6H6F2INO/c1-12-5-13(2)7-14(6-12)15-8-17(24)21(9-15)4-3-16(23)22-10-18(19,20)11-22;1-7-2-8(9-5-11(17)16-6-9)4-10(3-7)12(13,14)15;7-6(8)3-10(4-6)5(11)1-2-9/h3-7,15H,8-11H2,1-2H3;2-4,9H,5-6H2,1H3,(H,16,17);1-2H,3-4H2/b4-3+;;2-1-
InChIKeyNSSKENONRDGVEO-YBRPFUCMSA-N
MW850.61 g/mol
LogP6.64
Rot. Bonds5

About (Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 159874422) has the molecular formula C36H38F7IN4O4 and a molecular weight of 850.61 g/mol. Its IUPAC name is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID159874422
Molecular FormulaC36H38F7IN4O4
Molecular Weight850.61 g/mol
Exact Mass850.18
IUPAC Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1cc(C)cc(C2CC(=O)N(/C=C/C(=O)N3CC(F)(F)C3)C2)c1.Cc1cc(C2CNC(=O)C2)cc(C(F)(F)F)c1.O=C(/C=C\I)N1CC(F)(F)C1
InChIInChI=1S/C18H20F2N2O2.C12H12F3NO.C6H6F2INO/c1-12-5-13(2)7-14(6-12)15-8-17(24)21(9-15)4-3-16(23)22-10-18(19,20)11-22;1-7-2-8(9-5-11(17)16-6-9)4-10(3-7)12(13,14)15;7-6(8)3-10(4-6)5(11)1-2-9/h3-7,15H,8-11H2,1-2H3;2-4,9H,5-6H2,1H3,(H,16,17);1-2H,3-4H2/b4-3+;;2-1-
InChIKeyNSSKENONRDGVEO-YBRPFUCMSA-N
XLogP6.64
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.61
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 159874422) is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one is Cc1cc(C)cc(C2CC(=O)N(/C=C/C(=O)N3CC(F)(F)C3)C2)c1.Cc1cc(C2CNC(=O)C2)cc(C(F)(F)F)c1.O=C(/C=C\I)N1CC(F)(F)C1.
What is the InChIKey of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is NSSKENONRDGVEO-YBRPFUCMSA-N. The full InChI is InChI=1S/C18H20F2N2O2.C12H12F3NO.C6H6F2INO/c1-12-5-13(2)7-14(6-12)15-8-17(24)21(9-15)4-3-16(23)22-10-18(19,20)11-22;1-7-2-8(9-5-11(17)16-6-9)4-10(3-7)12(13,14)15;7-6(8)3-10(4-6)5(11)1-2-9/h3-7,15H,8-11H2,1-2H3;2-4,9H,5-6H2,1H3,(H,16,17);1-2H,3-4H2/b4-3+;;2-1-.
What are the key properties of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 850.61 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 159874422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).