4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile

C26H25F2N3O — CID 57493214

IUPAC4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile
SMILESCc1ccc(Nc2cccc3c2CCN(CC(F)(F)CO)C3)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C26H25F2N3O/c1-18-5-10-22(13-24(18)20-8-6-19(14-29)7-9-20)30-25-4-2-3-21-15-31(12-11-23(21)25)16-26(27,28)17-32/h2-10,13,30,32H,11-12,15-17H2,1H3
InChIKeySXBCDOOBQSQXGV-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.26
Rot. Bonds6

About 4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile

4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile (PubChem CID 57493214) has the molecular formula C26H25F2N3O and a molecular weight of 433.50 g/mol. Its IUPAC name is 4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile
PubChem CID57493214
Molecular FormulaC26H25F2N3O
Molecular Weight433.50 g/mol
Exact Mass433.20
IUPAC Name4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile
SMILESCc1ccc(Nc2cccc3c2CCN(CC(F)(F)CO)C3)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C26H25F2N3O/c1-18-5-10-22(13-24(18)20-8-6-19(14-29)7-9-20)30-25-4-2-3-21-15-31(12-11-23(21)25)16-26(27,28)17-32/h2-10,13,30,32H,11-12,15-17H2,1H3
InChIKeySXBCDOOBQSQXGV-UHFFFAOYSA-N
XLogP5.26
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile?
The IUPAC name of 4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile (CID 57493214) is 4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile.
What is the SMILES notation for 4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile?
The canonical SMILES for 4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile is Cc1ccc(Nc2cccc3c2CCN(CC(F)(F)CO)C3)cc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile?
The InChIKey is SXBCDOOBQSQXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O/c1-18-5-10-22(13-24(18)20-8-6-19(14-29)7-9-20)30-25-4-2-3-21-15-31(12-11-23(21)25)16-26(27,28)17-32/h2-10,13,30,32H,11-12,15-17H2,1H3.
What are the key properties of 4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile?
4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile has a molecular weight of 433.50 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-(2,2-difluoro-3-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-2-methylphenyl]benzonitrile is sourced from PubChem (CID 57493214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).