(5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione

C20H16F2N4O4 — CID 89197496

IUPAC(5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione
SMILESC=C(c1cccnc1)[C@]1(CN2Cc3ccc(OC(F)F)cc3C2=O)NC(=O)NC1=O
InChIInChI=1S/C20H16F2N4O4/c1-11(12-3-2-6-23-8-12)20(17(28)24-19(29)25-20)10-26-9-13-4-5-14(30-18(21)22)7-15(13)16(26)27/h2-8,18H,1,9-10H2,(H2,24,25,28,29)/t20-/m0/s1
InChIKeyXBQSCHGXAZFMNW-FQEVSTJZSA-N
MW414.37 g/mol
LogP1.93
Rot. Bonds6

About (5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione

(5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione (PubChem CID 89197496) has the molecular formula C20H16F2N4O4 and a molecular weight of 414.37 g/mol. Its IUPAC name is (5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione
PubChem CID89197496
Molecular FormulaC20H16F2N4O4
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name(5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione
SMILESC=C(c1cccnc1)[C@]1(CN2Cc3ccc(OC(F)F)cc3C2=O)NC(=O)NC1=O
InChIInChI=1S/C20H16F2N4O4/c1-11(12-3-2-6-23-8-12)20(17(28)24-19(29)25-20)10-26-9-13-4-5-14(30-18(21)22)7-15(13)16(26)27/h2-8,18H,1,9-10H2,(H2,24,25,28,29)/t20-/m0/s1
InChIKeyXBQSCHGXAZFMNW-FQEVSTJZSA-N
XLogP1.93
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione (CID 89197496) is (5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione is C=C(c1cccnc1)[C@]1(CN2Cc3ccc(OC(F)F)cc3C2=O)NC(=O)NC1=O.
What is the InChIKey of (5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione?
The InChIKey is XBQSCHGXAZFMNW-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16F2N4O4/c1-11(12-3-2-6-23-8-12)20(17(28)24-19(29)25-20)10-26-9-13-4-5-14(30-18(21)22)7-15(13)16(26)27/h2-8,18H,1,9-10H2,(H2,24,25,28,29)/t20-/m0/s1.
What are the key properties of (5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione?
(5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione has a molecular weight of 414.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(1-pyridin-3-ylethenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 89197496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).