(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione

C21H15F3N4O5 — CID 70236065

IUPAC(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnc(C(F)(F)F)cc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C21H15F3N4O5/c1-32-12-3-2-10-8-28(17(29)13(10)5-12)9-20(18(30)26-19(31)27-20)16-4-11-7-25-15(21(22,23)24)6-14(11)33-16/h2-7H,8-9H2,1H3,(H2,26,27,30,31)/t20-/m0/s1
InChIKeySSMNHOCRMVSQAH-FQEVSTJZSA-N
MW460.37 g/mol
LogP2.55
Rot. Bonds4

About (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione

(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 70236065) has the molecular formula C21H15F3N4O5 and a molecular weight of 460.37 g/mol. Its IUPAC name is (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione
PubChem CID70236065
Molecular FormulaC21H15F3N4O5
Molecular Weight460.37 g/mol
Exact Mass460.10
IUPAC Name(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnc(C(F)(F)F)cc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C21H15F3N4O5/c1-32-12-3-2-10-8-28(17(29)13(10)5-12)9-20(18(30)26-19(31)27-20)16-4-11-7-25-15(21(22,23)24)6-14(11)33-16/h2-7H,8-9H2,1H3,(H2,26,27,30,31)/t20-/m0/s1
InChIKeySSMNHOCRMVSQAH-FQEVSTJZSA-N
XLogP2.55
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione (CID 70236065) is (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnc(C(F)(F)F)cc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione?
The InChIKey is SSMNHOCRMVSQAH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15F3N4O5/c1-32-12-3-2-10-8-28(17(29)13(10)5-12)9-20(18(30)26-19(31)27-20)16-4-11-7-25-15(21(22,23)24)6-14(11)33-16/h2-7H,8-9H2,1H3,(H2,26,27,30,31)/t20-/m0/s1.
What are the key properties of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione?
(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 460.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[6-(trifluoromethyl)furo[3,2-c]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 70236065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).