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

C23H19F3N4O4 — CID 46200246

IUPAC(5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N)C(F)(F)F)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H19F3N4O4/c1-34-16-7-6-15-11-30(19(31)17(15)10-16)12-22(20(32)28-21(33)29-22)9-8-13-2-4-14(5-3-13)18(27)23(24,25)26/h2-7,10,18H,11-12,27H2,1H3,(H2,28,29,32,33)/t18?,22-/m1/s1
InChIKeyJQKBKFPSZFKMLG-LMNIDFBRSA-N
MW472.42 g/mol
LogP1.84
Rot. Bonds4

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

(5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46200246) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is (5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID46200246
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC Name(5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N)C(F)(F)F)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H19F3N4O4/c1-34-16-7-6-15-11-30(19(31)17(15)10-16)12-22(20(32)28-21(33)29-22)9-8-13-2-4-14(5-3-13)18(27)23(24,25)26/h2-7,10,18H,11-12,27H2,1H3,(H2,28,29,32,33)/t18?,22-/m1/s1
InChIKeyJQKBKFPSZFKMLG-LMNIDFBRSA-N
XLogP1.84
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46200246) is (5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N)C(F)(F)F)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is JQKBKFPSZFKMLG-LMNIDFBRSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c1-34-16-7-6-15-11-30(19(31)17(15)10-16)12-22(20(32)28-21(33)29-22)9-8-13-2-4-14(5-3-13)18(27)23(24,25)26/h2-7,10,18H,11-12,27H2,1H3,(H2,28,29,32,33)/t18?,22-/m1/s1.
What are the key properties of (5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 472.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).