4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile

C16H16F3N3O3 — CID 10689528

IUPAC4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile
SMILESC[C@@](O)(C(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1)C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-15(25,16(17,18)19)14(24)22-8-6-21(7-9-22)13(23)12-4-2-11(10-20)3-5-12/h2-5,25H,6-9H2,1H3/t15-/m1/s1
InChIKeyXHARJGLVZRCTDV-OAHLLOKOSA-N
MW355.32 g/mol
LogP1.16
Rot. Bonds2

About 4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile

4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 10689528) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile
PubChem CID10689528
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile
SMILESC[C@@](O)(C(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1)C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-15(25,16(17,18)19)14(24)22-8-6-21(7-9-22)13(23)12-4-2-11(10-20)3-5-12/h2-5,25H,6-9H2,1H3/t15-/m1/s1
InChIKeyXHARJGLVZRCTDV-OAHLLOKOSA-N
XLogP1.16
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-({(2R,5S)-2,5-Dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-YL}carbonyl)benzonitrile
CID 6102761
(4-Methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 16196020
(4-Benzyl-piperazin-1-yl)-(4-trifluoromethyl-phenyl)-methanone
CID 562719
[4-(1-Hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
(4-Ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
4-(3,5-Dimethylpiperidine-1-carbonyl)benzonitrile
CID 4230056
(2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 10503623
(2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 10552005
(2R)-1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 10759850
4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile
CID 11726563
N-ethyl-N-(2-hydroxy-2-methylpropyl)-4-(2,2,2-trifluoroacetyl)benzamide
CID 44438434
4-[(2R,5S)-2,5-dimethyl-4-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile
CID 124390110

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile (CID 10689528) is 4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile is C[C@@](O)(C(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1)C(F)(F)F.
What is the InChIKey of 4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is XHARJGLVZRCTDV-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-15(25,16(17,18)19)14(24)22-8-6-21(7-9-22)13(23)12-4-2-11(10-20)3-5-12/h2-5,25H,6-9H2,1H3/t15-/m1/s1.
What are the key properties of 4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile?
4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 355.32 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 10689528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).