1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide

C20H23F3N4O3S — CID 171473603

IUPAC1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide
SMILESN#CC(=C1CCN(C(=O)N2CCC(S(N)(=O)=O)CC2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N4O3S/c21-20(22,23)16-3-1-14(2-4-16)18(13-24)15-5-9-26(10-6-15)19(28)27-11-7-17(8-12-27)31(25,29)30/h1-4,17H,5-12H2,(H2,25,29,30)
InChIKeyLUBKBDLECWPBJF-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.95
Rot. Bonds2

About 1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide

1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide (PubChem CID 171473603) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide.

Molecular Properties

Compound Name1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide
PubChem CID171473603
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Name1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide
SMILESN#CC(=C1CCN(C(=O)N2CCC(S(N)(=O)=O)CC2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N4O3S/c21-20(22,23)16-3-1-14(2-4-16)18(13-24)15-5-9-26(10-6-15)19(28)27-11-7-17(8-12-27)31(25,29)30/h1-4,17H,5-12H2,(H2,25,29,30)
InChIKeyLUBKBDLECWPBJF-UHFFFAOYSA-N
XLogP2.95
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile
CID 166108409
1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 39381919
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 108922184
1-[4-[4-(trifluoromethyl)phenyl]benzoyl]piperidine-4-carbonitrile
CID 118766885
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
1-[2-chloro-4-(trifluoromethyl)phenyl]piperidine-4-sulfonamide
CID 90840814
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
[2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium
CID 166108313
N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 119376008
2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile
CID 174092533
[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 91916421
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide?
The IUPAC name of 1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide (CID 171473603) is 1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide.
What is the SMILES notation for 1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide?
The canonical SMILES for 1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide is N#CC(=C1CCN(C(=O)N2CCC(S(N)(=O)=O)CC2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide?
The InChIKey is LUBKBDLECWPBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c21-20(22,23)16-3-1-14(2-4-16)18(13-24)15-5-9-26(10-6-15)19(28)27-11-7-17(8-12-27)31(25,29)30/h1-4,17H,5-12H2,(H2,25,29,30).
What are the key properties of 1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide?
1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide has a molecular weight of 456.49 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide is sourced from PubChem (CID 171473603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).