(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile

C16H15F3N2O3 — CID 98449631

IUPAC(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile
SMILESN#C[C@H](C(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)24-12-6-4-11(5-7-12)14(22)13(10-20)15(23)21-8-2-1-3-9-21/h4-7,13H,1-3,8-9H2/t13-/m1/s1
InChIKeyVOOHZWRJENOZMM-CYBMUJFWSA-N
MW340.30 g/mol
LogP2.92
Rot. Bonds4

About (2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile

(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile (PubChem CID 98449631) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is (2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile
PubChem CID98449631
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile
SMILESN#C[C@H](C(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)24-12-6-4-11(5-7-12)14(22)13(10-20)15(23)21-8-2-1-3-9-21/h4-7,13H,1-3,8-9H2/t13-/m1/s1
InChIKeyVOOHZWRJENOZMM-CYBMUJFWSA-N
XLogP2.92
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449653
(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431489
2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052852
(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431490
[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 134016562
2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 51086293
(2R)-2-(3-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449659
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethoxy)benzamide
CID 30684530
3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19817673
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
piperidin-1-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 154455683
2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 48906927

Frequently Asked Questions

What is the IUPAC name of (2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The IUPAC name of (2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile (CID 98449631) is (2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile.
What is the SMILES notation for (2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The canonical SMILES for (2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile is N#C[C@H](C(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCCCC1.
What is the InChIKey of (2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The InChIKey is VOOHZWRJENOZMM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c17-16(18,19)24-12-6-4-11(5-7-12)14(22)13(10-20)15(23)21-8-2-1-3-9-21/h4-7,13H,1-3,8-9H2/t13-/m1/s1.
What are the key properties of (2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile has a molecular weight of 340.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile is sourced from PubChem (CID 98449631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).