(4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile

C21H15F3N4O2 — CID 166486318

IUPAC(4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile
SMILESCOc1ccc(C(F)(F)F)cc1N1C[C@@H](C#N)N(c2cncc3ccccc23)C1=O
InChIInChI=1S/C21H15F3N4O2/c1-30-19-7-6-14(21(22,23)24)8-17(19)27-12-15(9-25)28(20(27)29)18-11-26-10-13-4-2-3-5-16(13)18/h2-8,10-11,15H,12H2,1H3/t15-/m1/s1
InChIKeyDKOSMLLVOBNQFK-OAHLLOKOSA-N
MW412.37 g/mol
LogP4.60
Rot. Bonds3

About (4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile

(4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile (PubChem CID 166486318) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is (4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile
PubChem CID166486318
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name(4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile
SMILESCOc1ccc(C(F)(F)F)cc1N1C[C@@H](C#N)N(c2cncc3ccccc23)C1=O
InChIInChI=1S/C21H15F3N4O2/c1-30-19-7-6-14(21(22,23)24)8-17(19)27-12-15(9-25)28(20(27)29)18-11-26-10-13-4-2-3-5-16(13)18/h2-8,10-11,15H,12H2,1H3/t15-/m1/s1
InChIKeyDKOSMLLVOBNQFK-OAHLLOKOSA-N
XLogP4.60
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile?
The IUPAC name of (4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile (CID 166486318) is (4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile.
What is the SMILES notation for (4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile?
The canonical SMILES for (4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile is COc1ccc(C(F)(F)F)cc1N1C[C@@H](C#N)N(c2cncc3ccccc23)C1=O.
What is the InChIKey of (4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile?
The InChIKey is DKOSMLLVOBNQFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-30-19-7-6-14(21(22,23)24)8-17(19)27-12-15(9-25)28(20(27)29)18-11-26-10-13-4-2-3-5-16(13)18/h2-8,10-11,15H,12H2,1H3/t15-/m1/s1.
What are the key properties of (4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile?
(4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile has a molecular weight of 412.37 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile is sourced from PubChem (CID 166486318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).