N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide

C24H32F3N3O4S — CID 89236692

IUPACN-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)C1(C)C
InChIInChI=1S/C24H32F3N3O4S/c1-6-20(31)28-19-15-22(2,3)30(23(19,4)5)35(33,34)18-10-12-29(13-11-18)21(32)16-8-7-9-17(14-16)24(25,26)27/h6-9,14,18-19H,1,10-13,15H2,2-5H3,(H,28,31)
InChIKeyWARMJXISKYYLDE-UHFFFAOYSA-N
MW515.60 g/mol
LogP3.57
Rot. Bonds5

About N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide

N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide (PubChem CID 89236692) has the molecular formula C24H32F3N3O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
PubChem CID89236692
Molecular FormulaC24H32F3N3O4S
Molecular Weight515.60 g/mol
Exact Mass515.21
IUPAC NameN-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)C1(C)C
InChIInChI=1S/C24H32F3N3O4S/c1-6-20(31)28-19-15-22(2,3)30(23(19,4)5)35(33,34)18-10-12-29(13-11-18)21(32)16-8-7-9-17(14-16)24(25,26)27/h6-9,14,18-19H,1,10-13,15H2,2-5H3,(H,28,31)
InChIKeyWARMJXISKYYLDE-UHFFFAOYSA-N
XLogP3.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
CID 89236161
N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238638
N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89237160
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
N-[[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210343
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 121164314
N-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89237048
(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 107406050
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
N-cyclopropyl-N-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 23641673

Frequently Asked Questions

What is the IUPAC name of N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide (CID 89236692) is N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CC(C)(C)N(S(=O)(=O)C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)C1(C)C.
What is the InChIKey of N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide?
The InChIKey is WARMJXISKYYLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O4S/c1-6-20(31)28-19-15-22(2,3)30(23(19,4)5)35(33,34)18-10-12-29(13-11-18)21(32)16-8-7-9-17(14-16)24(25,26)27/h6-9,14,18-19H,1,10-13,15H2,2-5H3,(H,28,31).
What are the key properties of N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide?
N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide has a molecular weight of 515.60 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 89236692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).