(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione

C20H14F3N3O4S — CID 91226809

IUPAC(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccc(C(F)(F)F)s4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C20H14F3N3O4S/c1-30-12-3-2-11-9-26(16(27)14(11)8-12)10-19(17(28)24-18(29)25-19)7-6-13-4-5-15(31-13)20(21,22)23/h2-5,8-9,27H,10H2,1H3,(H2,24,25,28,29)/t19-/m1/s1
InChIKeyZCXXNFVIABGRKF-LJQANCHMSA-N
MW449.41 g/mol
LogP3.07
Rot. Bonds3

About (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione (PubChem CID 91226809) has the molecular formula C20H14F3N3O4S and a molecular weight of 449.41 g/mol. Its IUPAC name is (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione
PubChem CID91226809
Molecular FormulaC20H14F3N3O4S
Molecular Weight449.41 g/mol
Exact Mass449.07
IUPAC Name(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccc(C(F)(F)F)s4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C20H14F3N3O4S/c1-30-12-3-2-11-9-26(16(27)14(11)8-12)10-19(17(28)24-18(29)25-19)7-6-13-4-5-15(31-13)20(21,22)23/h2-5,8-9,27H,10H2,1H3,(H2,24,25,28,29)/t19-/m1/s1
InChIKeyZCXXNFVIABGRKF-LJQANCHMSA-N
XLogP3.07
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione (CID 91226809) is (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(C#Cc4ccc(C(F)(F)F)s4)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is ZCXXNFVIABGRKF-LJQANCHMSA-N. The full InChI is InChI=1S/C20H14F3N3O4S/c1-30-12-3-2-11-9-26(16(27)14(11)8-12)10-19(17(28)24-18(29)25-19)7-6-13-4-5-15(31-13)20(21,22)23/h2-5,8-9,27H,10H2,1H3,(H2,24,25,28,29)/t19-/m1/s1.
What are the key properties of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 449.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91226809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).