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

C23H30F3N3O4S — CID 89238638

IUPACN-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1C(C)CN(S(=O)(=O)C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)CC1C
InChIInChI=1S/C23H30F3N3O4S/c1-4-20(30)27-21-15(2)13-29(14-16(21)3)34(32,33)19-8-10-28(11-9-19)22(31)17-6-5-7-18(12-17)23(24,25)26/h4-7,12,15-16,19,21H,1,8-11,13-14H2,2-3H3,(H,27,30)
InChIKeyMHSLLNAKRPNNMP-UHFFFAOYSA-N
MW501.57 g/mol
LogP2.90
Rot. Bonds5

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

N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide (PubChem CID 89238638) has the molecular formula C23H30F3N3O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide
PubChem CID89238638
Molecular FormulaC23H30F3N3O4S
Molecular Weight501.57 g/mol
Exact Mass501.19
IUPAC NameN-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1C(C)CN(S(=O)(=O)C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)CC1C
InChIInChI=1S/C23H30F3N3O4S/c1-4-20(30)27-21-15(2)13-29(14-16(21)3)34(32,33)19-8-10-28(11-9-19)22(31)17-6-5-7-18(12-17)23(24,25)26/h4-7,12,15-16,19,21H,1,8-11,13-14H2,2-3H3,(H,27,30)
InChIKeyMHSLLNAKRPNNMP-UHFFFAOYSA-N
XLogP2.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 52.90
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-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89236692
N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
CID 89236161
N-[3-methyl-1-[3-(piperidine-1-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238873
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
N-[[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210343
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 121164314
[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-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
[3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 155286438

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide (CID 89238638) is N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide is C=CC(=O)NC1C(C)CN(S(=O)(=O)C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)CC1C.
What is the InChIKey of N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide?
The InChIKey is MHSLLNAKRPNNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O4S/c1-4-20(30)27-21-15(2)13-29(14-16(21)3)34(32,33)19-8-10-28(11-9-19)22(31)17-6-5-7-18(12-17)23(24,25)26/h4-7,12,15-16,19,21H,1,8-11,13-14H2,2-3H3,(H,27,30).
What are the key properties of N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide?
N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide has a molecular weight of 501.57 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpiperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 89238638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).