(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C23H24F3N3O5 — CID 41013577

IUPAC(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)n1CC(F)(F)F
InChIInChI=1S/C23H24F3N3O5/c1-13-9-16(14(2)29(13)12-23(24,25)26)17(30)11-28-20(31)22(3,27-21(28)32)15-5-6-18-19(10-15)34-8-4-7-33-18/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,27,32)/t22-/m0/s1
InChIKeyBTNQDYLVPWHTNX-QFIPXVFZSA-N
MW479.46 g/mol
LogP3.48
Rot. Bonds5

About (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 41013577) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
PubChem CID41013577
Molecular FormulaC23H24F3N3O5
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)n1CC(F)(F)F
InChIInChI=1S/C23H24F3N3O5/c1-13-9-16(14(2)29(13)12-23(24,25)26)17(30)11-28-20(31)22(3,27-21(28)32)15-5-6-18-19(10-15)34-8-4-7-33-18/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,27,32)/t22-/m0/s1
InChIKeyBTNQDYLVPWHTNX-QFIPXVFZSA-N
XLogP3.48
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 41013577) is (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)n1CC(F)(F)F.
What is the InChIKey of (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is BTNQDYLVPWHTNX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24F3N3O5/c1-13-9-16(14(2)29(13)12-23(24,25)26)17(30)11-28-20(31)22(3,27-21(28)32)15-5-6-18-19(10-15)34-8-4-7-33-18/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,27,32)/t22-/m0/s1.
What are the key properties of (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 479.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 41013577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).