(5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione

C20H22F3N3O3 — CID 156823252

IUPAC(5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione
SMILESCC[C@@H](C[C@@]1(C2CC2)NC(=O)NC1=O)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C20H22F3N3O3/c1-2-11(8-19(14-5-6-14)17(28)24-18(29)25-19)16(27)26-9-12-3-4-15(20(21,22)23)7-13(12)10-26/h3-4,7,11,14H,2,5-6,8-10H2,1H3,(H2,24,25,28,29)/t11-,19-/m0/s1
InChIKeyGYAIYJXOPICREB-WLRWDXFRSA-N
MW409.41 g/mol
LogP2.95
Rot. Bonds5

About (5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione

(5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione (PubChem CID 156823252) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is (5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione
PubChem CID156823252
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name(5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione
SMILESCC[C@@H](C[C@@]1(C2CC2)NC(=O)NC1=O)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C20H22F3N3O3/c1-2-11(8-19(14-5-6-14)17(28)24-18(29)25-19)16(27)26-9-12-3-4-15(20(21,22)23)7-13(12)10-26/h3-4,7,11,14H,2,5-6,8-10H2,1H3,(H2,24,25,28,29)/t11-,19-/m0/s1
InChIKeyGYAIYJXOPICREB-WLRWDXFRSA-N
XLogP2.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-5-(trifluoromethyl)-2,3-dihydro-1H-isoindole
CID 23646017
2-[2-[4-Methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]isoindole-1,3-dione
CID 2999643
3-[(2,5-Dimethylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2662563
8-Methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2578411
US20240299360, Example 30-1
CID 156822866
US20240299360, Example 1
CID 156822884
US20240299360, Example 31-2
CID 156822890
US20240299360, Example 59
CID 156822895
US20240299360, Example 72
CID 156822921
US20240299360, Example 39
CID 156822936
US20240299360, Example 22
CID 156822937
US20240299360, Example 41
CID 156823008

Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione (CID 156823252) is (5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione is CC[C@@H](C[C@@]1(C2CC2)NC(=O)NC1=O)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of (5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione?
The InChIKey is GYAIYJXOPICREB-WLRWDXFRSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-2-11(8-19(14-5-6-14)17(28)24-18(29)25-19)16(27)26-9-12-3-4-15(20(21,22)23)7-13(12)10-26/h3-4,7,11,14H,2,5-6,8-10H2,1H3,(H2,24,25,28,29)/t11-,19-/m0/s1.
What are the key properties of (5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione?
(5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione has a molecular weight of 409.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-cyclopropyl-5-[(2S)-2-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]butyl]imidazolidine-2,4-dione is sourced from PubChem (CID 156823252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).