2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile

C17H19F3N4S — CID 164763441

IUPAC2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCCCC2S(F)(F)F)C1
InChIInChI=1S/C17H19F3N4S/c1-17(2)7-13(12(9-21)10-22)14(11-23)15(8-17)24-6-4-3-5-16(24)25(18,19)20/h16H,3-8H2,1-2H3
InChIKeyUUJDKBFNOOKMPV-UHFFFAOYSA-N
MW368.43 g/mol
LogP5.20
Rot. Bonds2

About 2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile

2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 164763441) has the molecular formula C17H19F3N4S and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID164763441
Molecular FormulaC17H19F3N4S
Molecular Weight368.43 g/mol
Exact Mass368.13
IUPAC Name2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCCCC2S(F)(F)F)C1
InChIInChI=1S/C17H19F3N4S/c1-17(2)7-13(12(9-21)10-22)14(11-23)15(8-17)24-6-4-3-5-16(24)25(18,19)20/h16H,3-8H2,1-2H3
InChIKeyUUJDKBFNOOKMPV-UHFFFAOYSA-N
XLogP5.20
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile (CID 164763441) is 2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCCCC2S(F)(F)F)C1.
What is the InChIKey of 2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is UUJDKBFNOOKMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4S/c1-17(2)7-13(12(9-21)10-22)14(11-23)15(8-17)24-6-4-3-5-16(24)25(18,19)20/h16H,3-8H2,1-2H3.
What are the key properties of 2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 368.43 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-5,5-dimethyl-3-[2-(trifluoro-λ4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 164763441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).