(5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione

C18H18F3N3O3 — CID 165179369

IUPAC(5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@](CCC(=O)N2Cc3cc(F)c(C(F)F)cc3C2)(C2CC2)N1
InChIInChI=1S/C18H18F3N3O3/c19-13-6-10-8-24(7-9(10)5-12(13)15(20)21)14(25)3-4-18(11-1-2-11)16(26)22-17(27)23-18/h5-6,11,15H,1-4,7-8H2,(H2,22,23,26,27)/t18-/m0/s1
InChIKeyDHURRPCJMDEPTJ-SFHVURJKSA-N
MW381.35 g/mol
LogP2.37
Rot. Bonds5

About (5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione

(5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione (PubChem CID 165179369) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is (5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
PubChem CID165179369
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name(5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@](CCC(=O)N2Cc3cc(F)c(C(F)F)cc3C2)(C2CC2)N1
InChIInChI=1S/C18H18F3N3O3/c19-13-6-10-8-24(7-9(10)5-12(13)15(20)21)14(25)3-4-18(11-1-2-11)16(26)22-17(27)23-18/h5-6,11,15H,1-4,7-8H2,(H2,22,23,26,27)/t18-/m0/s1
InChIKeyDHURRPCJMDEPTJ-SFHVURJKSA-N
XLogP2.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.37
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
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 41
CID 156823008
US20240299360, Example 17
CID 156823009
US20240299360, Example 41-1
CID 156823051
US20240299360, Example 19
CID 156823112
US20240299360, Example 40
CID 156823160

Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione (CID 165179369) is (5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione is O=C1NC(=O)[C@](CCC(=O)N2Cc3cc(F)c(C(F)F)cc3C2)(C2CC2)N1.
What is the InChIKey of (5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The InChIKey is DHURRPCJMDEPTJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-13-6-10-8-24(7-9(10)5-12(13)15(20)21)14(25)3-4-18(11-1-2-11)16(26)22-17(27)23-18/h5-6,11,15H,1-4,7-8H2,(H2,22,23,26,27)/t18-/m0/s1.
What are the key properties of (5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione?
(5S)-5-cyclopropyl-5-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione has a molecular weight of 381.35 g/mol, XLogP of 2.37, 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-[3-[5-(difluoromethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 165179369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).