2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile

C19H18F3N3O2 — CID 171299620

IUPAC2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile
SMILESN#Cc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)27-15-6-4-13(5-7-15)17(25-10-8-24-9-11-25)16-3-1-2-14(12-23)18(16)26/h1-7,17,24,26H,8-11H2/t17-/m0/s1
InChIKeyUQABWFBQCJUZKM-KRWDZBQOSA-N
MW377.37 g/mol
LogP3.16
Rot. Bonds4

About 2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile

2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile (PubChem CID 171299620) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile
PubChem CID171299620
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile
SMILESN#Cc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)27-15-6-4-13(5-7-15)17(25-10-8-24-9-11-25)16-3-1-2-14(12-23)18(16)26/h1-7,17,24,26H,8-11H2/t17-/m0/s1
InChIKeyUQABWFBQCJUZKM-KRWDZBQOSA-N
XLogP3.16
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride
CID 171288065
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171285713
2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171273086
2-methoxy-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171294269
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171299860
1-[(S)-[2-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280478
2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272161
1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171277243
1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275817

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile?
The IUPAC name of 2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile (CID 171299620) is 2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile.
What is the SMILES notation for 2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile?
The canonical SMILES for 2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile is N#Cc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O.
What is the InChIKey of 2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile?
The InChIKey is UQABWFBQCJUZKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c20-19(21,22)27-15-6-4-13(5-7-15)17(25-10-8-24-9-11-25)16-3-1-2-14(12-23)18(16)26/h1-7,17,24,26H,8-11H2/t17-/m0/s1.
What are the key properties of 2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile?
2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile has a molecular weight of 377.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile is sourced from PubChem (CID 171299620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).