N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide

C20H23F3N2O4 — CID 123810472

IUPACN-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide
SMILESCC1(C)CC(NC(=O)C2CN(CCCC(F)(F)F)C(=O)C2=O)c2ccccc2O1
InChIInChI=1S/C20H23F3N2O4/c1-19(2)10-14(12-6-3-4-7-15(12)29-19)24-17(27)13-11-25(18(28)16(13)26)9-5-8-20(21,22)23/h3-4,6-7,13-14H,5,8-11H2,1-2H3,(H,24,27)
InChIKeyINCLZEABEKRYFU-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.78
Rot. Bonds5

About N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide

N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide (PubChem CID 123810472) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide
PubChem CID123810472
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC NameN-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide
SMILESCC1(C)CC(NC(=O)C2CN(CCCC(F)(F)F)C(=O)C2=O)c2ccccc2O1
InChIInChI=1S/C20H23F3N2O4/c1-19(2)10-14(12-6-3-4-7-15(12)29-19)24-17(27)13-11-25(18(28)16(13)26)9-5-8-20(21,22)23/h3-4,6-7,13-14H,5,8-11H2,1-2H3,(H,24,27)
InChIKeyINCLZEABEKRYFU-UHFFFAOYSA-N
XLogP2.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide (CID 123810472) is N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide is CC1(C)CC(NC(=O)C2CN(CCCC(F)(F)F)C(=O)C2=O)c2ccccc2O1.
What is the InChIKey of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide?
The InChIKey is INCLZEABEKRYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O4/c1-19(2)10-14(12-6-3-4-7-15(12)29-19)24-17(27)13-11-25(18(28)16(13)26)9-5-8-20(21,22)23/h3-4,6-7,13-14H,5,8-11H2,1-2H3,(H,24,27).
What are the key properties of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide?
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide has a molecular weight of 412.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 123810472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).