2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

C21H20F3N3O3S — CID 45209635

IUPAC2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESCN(Cc1nccs1)C(=O)CC1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O
InChIInChI=1S/C21H20F3N3O3S/c1-26(12-16-25-7-8-31-16)17(28)10-20(11-18(29)27(19(20)30)15-5-6-15)13-3-2-4-14(9-13)21(22,23)24/h2-4,7-9,15H,5-6,10-12H2,1H3
InChIKeyZCIGGKCPLFEEAC-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.37
Rot. Bonds6

About 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide (PubChem CID 45209635) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
PubChem CID45209635
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESCN(Cc1nccs1)C(=O)CC1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O
InChIInChI=1S/C21H20F3N3O3S/c1-26(12-16-25-7-8-31-16)17(28)10-20(11-18(29)27(19(20)30)15-5-6-15)13-3-2-4-14(9-13)21(22,23)24/h2-4,7-9,15H,5-6,10-12H2,1H3
InChIKeyZCIGGKCPLFEEAC-UHFFFAOYSA-N
XLogP3.37
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide (CID 45209635) is 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide is CN(Cc1nccs1)C(=O)CC1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O.
What is the InChIKey of 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
The InChIKey is ZCIGGKCPLFEEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-26(12-16-25-7-8-31-16)17(28)10-20(11-18(29)27(19(20)30)15-5-6-15)13-3-2-4-14(9-13)21(22,23)24/h2-4,7-9,15H,5-6,10-12H2,1H3.
What are the key properties of 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide has a molecular weight of 451.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide is sourced from PubChem (CID 45209635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).