N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide

C21H28ClFN4O3 — CID 78868297

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
SMILESCC1(C)NC(=O)N(CCCC(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)C1=O
InChIInChI=1S/C21H28ClFN4O3/c1-21(2)19(29)27(20(30)25-21)12-6-9-17(28)24-13-16(26-10-3-4-11-26)18-14(22)7-5-8-15(18)23/h5,7-8,16H,3-4,6,9-13H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyRTEGSYHBYWSZOG-UHFFFAOYSA-N
MW438.93 g/mol
LogP2.84
Rot. Bonds8

About N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide (PubChem CID 78868297) has the molecular formula C21H28ClFN4O3 and a molecular weight of 438.93 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
PubChem CID78868297
Molecular FormulaC21H28ClFN4O3
Molecular Weight438.93 g/mol
Exact Mass438.18
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
SMILESCC1(C)NC(=O)N(CCCC(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)C1=O
InChIInChI=1S/C21H28ClFN4O3/c1-21(2)19(29)27(20(30)25-21)12-6-9-17(28)24-13-16(26-10-3-4-11-26)18-14(22)7-5-8-15(18)23/h5,7-8,16H,3-4,6,9-13H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyRTEGSYHBYWSZOG-UHFFFAOYSA-N
XLogP2.84
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide
CID 55710026
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-imidazol-1-ylpropanamide
CID 51132550
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-cyclopropylpropanamide
CID 110623996
2-(2-chloro-6-fluorophenyl)-N-(methylsulfamoyl)-2-pyrrolidin-1-ylethanamine
CID 110623998
N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 39103122
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 55658900
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]butane-1-sulfonamide
CID 60568452
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 18111423
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2-fluorophenyl)methyl]butanamide
CID 27845838
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 55674374
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanamide
CID 60553773
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-fluorobenzamide
CID 112506853

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide (CID 78868297) is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide is CC1(C)NC(=O)N(CCCC(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)C1=O.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide?
The InChIKey is RTEGSYHBYWSZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN4O3/c1-21(2)19(29)27(20(30)25-21)12-6-9-17(28)24-13-16(26-10-3-4-11-26)18-14(22)7-5-8-15(18)23/h5,7-8,16H,3-4,6,9-13H2,1-2H3,(H,24,28)(H,25,30).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide?
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide has a molecular weight of 438.93 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide is sourced from PubChem (CID 78868297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).