5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione

C22H20F3N3O4 — CID 10366330

IUPAC5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(C(O)c2ccc(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)C4)cc2)NC(=O)NC1=O
InChIInChI=1S/C22H20F3N3O4/c1-21(18(30)26-20(32)27-21)17(29)13-4-2-12(3-5-13)14-6-7-16-11-28(9-8-15(16)10-14)19(31)22(23,24)25/h2-7,10,17,29H,8-9,11H2,1H3,(H2,26,27,30,32)
InChIKeyRPQSANZXDWEPGQ-UHFFFAOYSA-N
MW447.41 g/mol
LogP2.43
Rot. Bonds3

About 5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione

5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 10366330) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione
PubChem CID10366330
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(C(O)c2ccc(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)C4)cc2)NC(=O)NC1=O
InChIInChI=1S/C22H20F3N3O4/c1-21(18(30)26-20(32)27-21)17(29)13-4-2-12(3-5-13)14-6-7-16-11-28(9-8-15(16)10-14)19(31)22(23,24)25/h2-7,10,17,29H,8-9,11H2,1H3,(H2,26,27,30,32)
InChIKeyRPQSANZXDWEPGQ-UHFFFAOYSA-N
XLogP2.43
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione (CID 10366330) is 5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione is CC1(C(O)c2ccc(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)C4)cc2)NC(=O)NC1=O.
What is the InChIKey of 5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is RPQSANZXDWEPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-21(18(30)26-20(32)27-21)17(29)13-4-2-12(3-5-13)14-6-7-16-11-28(9-8-15(16)10-14)19(31)22(23,24)25/h2-7,10,17,29H,8-9,11H2,1H3,(H2,26,27,30,32).
What are the key properties of 5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione?
5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 447.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-[4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 10366330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).