(5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C23H19F3N4O5 — CID 46199191

IUPAC(5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(C(N)C(F)(F)F)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H19F3N4O5/c1-34-14-4-2-12-9-30(19(31)15(12)8-14)10-22(20(32)28-21(33)29-22)17-7-13-6-11(3-5-16(13)35-17)18(27)23(24,25)26/h2-8,18H,9-10,27H2,1H3,(H2,28,29,32,33)/t18?,22-/m0/s1
InChIKeyFMQYLQTUTXYPNQ-YSYXNDDBSA-N
MW488.42 g/mol
LogP2.69
Rot. Bonds5

About (5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46199191) has the molecular formula C23H19F3N4O5 and a molecular weight of 488.42 g/mol. Its IUPAC name is (5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID46199191
Molecular FormulaC23H19F3N4O5
Molecular Weight488.42 g/mol
Exact Mass488.13
IUPAC Name(5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(C(N)C(F)(F)F)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H19F3N4O5/c1-34-14-4-2-12-9-30(19(31)15(12)8-14)10-22(20(32)28-21(33)29-22)17-7-13-6-11(3-5-16(13)35-17)18(27)23(24,25)26/h2-8,18H,9-10,27H2,1H3,(H2,28,29,32,33)/t18?,22-/m0/s1
InChIKeyFMQYLQTUTXYPNQ-YSYXNDDBSA-N
XLogP2.69
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46199191) is (5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(C(N)C(F)(F)F)ccc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is FMQYLQTUTXYPNQ-YSYXNDDBSA-N. The full InChI is InChI=1S/C23H19F3N4O5/c1-34-14-4-2-12-9-30(19(31)15(12)8-14)10-22(20(32)28-21(33)29-22)17-7-13-6-11(3-5-16(13)35-17)18(27)23(24,25)26/h2-8,18H,9-10,27H2,1H3,(H2,28,29,32,33)/t18?,22-/m0/s1.
What are the key properties of (5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 488.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(1-amino-2,2,2-trifluoroethyl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).