(2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C21H25F3N4O4S — CID 46947016

IUPAC(2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCN1CCC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NCC#N)CC1
InChIInChI=1S/C21H25F3N4O4S/c1-27-10-6-14(7-11-27)20(30)28-13-15(12-17(28)19(29)26-9-8-25)33(31,32)18-5-3-2-4-16(18)21(22,23)24/h2-5,14-15,17H,6-7,9-13H2,1H3,(H,26,29)/t15-,17+/m1/s1
InChIKeyQKDGDTOEHPZWBN-WBVHZDCISA-N
MW486.52 g/mol
LogP1.43
Rot. Bonds5

About (2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46947016) has the molecular formula C21H25F3N4O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is (2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46947016
Molecular FormulaC21H25F3N4O4S
Molecular Weight486.52 g/mol
Exact Mass486.15
IUPAC Name(2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCN1CCC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NCC#N)CC1
InChIInChI=1S/C21H25F3N4O4S/c1-27-10-6-14(7-11-27)20(30)28-13-15(12-17(28)19(29)26-9-8-25)33(31,32)18-5-3-2-4-16(18)21(22,23)24/h2-5,14-15,17H,6-7,9-13H2,1H3,(H,26,29)/t15-,17+/m1/s1
InChIKeyQKDGDTOEHPZWBN-WBVHZDCISA-N
XLogP1.43
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-1-(1-tosylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 662979
(2S,4S)-1-((R)-3-(4-(methylsulfonyl)benzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10225547
5-(Phenylsulfonyl)-N-(1-L-prolylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185448
5-(Phenylsulfonyl)-N-(1-D-prolylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185450
N-[1-(1-Acetyl-L-prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185451
N-{1-[1-(2,2-Dimethylpropanoyl)-L-prolyl]piperidin-4-yl}-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185452
N-[1-(N,N-Dimethylglycyl-L-prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185742
(2S)-N-Ethyl-2-{[4-({[5-(phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)piperidin-1-yl]carbonyl}pyrrolidine-1-carboxamide
CID 25185745
N-[1-(1-Methyl-L-prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25186559
N-[1-(5-oxo-L-Prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25187113
N-[1-(1-Isobutyryl-L-prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25187114
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946224

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46947016) is (2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CN1CCC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NCC#N)CC1.
What is the InChIKey of (2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is QKDGDTOEHPZWBN-WBVHZDCISA-N. The full InChI is InChI=1S/C21H25F3N4O4S/c1-27-10-6-14(7-11-27)20(30)28-13-15(12-17(28)19(29)26-9-8-25)33(31,32)18-5-3-2-4-16(18)21(22,23)24/h2-5,14-15,17H,6-7,9-13H2,1H3,(H,26,29)/t15-,17+/m1/s1.
What are the key properties of (2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 486.52 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(cyanomethyl)-1-(1-methylpiperidine-4-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46947016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).