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

C19H17F4N3O — CID 163392395

IUPAC3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile
SMILESC[C@H]1CN(c2ccc(C#N)cc2F)CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F4N3O/c1-13-12-25(18-7-2-14(11-24)10-17(18)20)8-9-26(13)15-3-5-16(6-4-15)27-19(21,22)23/h2-7,10,13H,8-9,12H2,1H3/t13-/m0/s1
InChIKeyBZNCAJWFEDDOTJ-ZDUSSCGKSA-N
MW379.36 g/mol
LogP4.31
Rot. Bonds3

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

3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile (PubChem CID 163392395) has the molecular formula C19H17F4N3O and a molecular weight of 379.36 g/mol. Its IUPAC name is 3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile
PubChem CID163392395
Molecular FormulaC19H17F4N3O
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Name3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile
SMILESC[C@H]1CN(c2ccc(C#N)cc2F)CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F4N3O/c1-13-12-25(18-7-2-14(11-24)10-17(18)20)8-9-26(13)15-3-5-16(6-4-15)27-19(21,22)23/h2-7,10,13H,8-9,12H2,1H3/t13-/m0/s1
InChIKeyBZNCAJWFEDDOTJ-ZDUSSCGKSA-N
XLogP4.31
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678508
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 163202036
N-[[3-fluoro-4-[(3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 163202315
4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
CID 55215644
1-(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;hydrochloride
CID 167682022
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorobenzonitrile
CID 78955458
(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064074
4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile
CID 54989810
4-[(3R)-3-methyl-4-[(3R)-3-methylpiperazin-1-yl]piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 162588175

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile (CID 163392395) is 3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile is C[C@H]1CN(c2ccc(C#N)cc2F)CCN1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile?
The InChIKey is BZNCAJWFEDDOTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17F4N3O/c1-13-12-25(18-7-2-14(11-24)10-17(18)20)8-9-26(13)15-3-5-16(6-4-15)27-19(21,22)23/h2-7,10,13H,8-9,12H2,1H3/t13-/m0/s1.
What are the key properties of 3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile?
3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile has a molecular weight of 379.36 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 163392395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).