4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H18F3N3O — CID 168992767

IUPAC4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)CCN1c1ccc(O)cc1
InChIInChI=1S/C19H18F3N3O/c1-13-12-24(8-9-25(13)15-4-6-17(26)7-5-15)16-3-2-14(11-23)18(10-16)19(20,21)22/h2-7,10,13,26H,8-9,12H2,1H3/t13-/m1/s1
InChIKeyTWHVIYAIALIYRG-CYBMUJFWSA-N
MW361.37 g/mol
LogP4.00
Rot. Bonds2

About 4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 168992767) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID168992767
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)CCN1c1ccc(O)cc1
InChIInChI=1S/C19H18F3N3O/c1-13-12-24(8-9-25(13)15-4-6-17(26)7-5-15)16-3-2-14(11-23)18(10-16)19(20,21)22/h2-7,10,13,26H,8-9,12H2,1H3/t13-/m1/s1
InChIKeyTWHVIYAIALIYRG-CYBMUJFWSA-N
XLogP4.00
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169220753
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile
CID 115315825
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 133396140
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59370518
4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 146064882

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 168992767) is 4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile is C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)CCN1c1ccc(O)cc1.
What is the InChIKey of 4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is TWHVIYAIALIYRG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18F3N3O/c1-13-12-24(8-9-25(13)15-4-6-17(26)7-5-15)16-3-2-14(11-23)18(10-16)19(20,21)22/h2-7,10,13,26H,8-9,12H2,1H3/t13-/m1/s1.
What are the key properties of 4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 361.37 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168992767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).