1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C22H27F3N2O2 — CID 166412697

IUPAC1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCC(c3cccc(C(F)(F)F)c3)C2(C)C)CC1
InChIInChI=1S/C22H27F3N2O2/c1-4-19(28)26-11-8-15(9-12-26)20(29)27-13-10-18(21(27,2)3)16-6-5-7-17(14-16)22(23,24)25/h4-7,14-15,18H,1,8-13H2,2-3H3
InChIKeyLIKZUBIHYSYMBT-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.22
Rot. Bonds3

About 1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166412697) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166412697
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCC(c3cccc(C(F)(F)F)c3)C2(C)C)CC1
InChIInChI=1S/C22H27F3N2O2/c1-4-19(28)26-11-8-15(9-12-26)20(29)27-13-10-18(21(27,2)3)16-6-5-7-17(14-16)22(23,24)25/h4-7,14-15,18H,1,8-13H2,2-3H3
InChIKeyLIKZUBIHYSYMBT-UHFFFAOYSA-N
XLogP4.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166407864
1-[4-[2-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405304
1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166407788
2-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetic acid
CID 138056859
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 164596008
1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146567795
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
cyclopropyl-[(2S)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 7364657
1-[4-[2-[3-(trifluoromethoxy)phenyl]morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405335
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid
CID 155822930
cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 97478969

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166412697) is 1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCC(c3cccc(C(F)(F)F)c3)C2(C)C)CC1.
What is the InChIKey of 1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LIKZUBIHYSYMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-4-19(28)26-11-8-15(9-12-26)20(29)27-13-10-18(21(27,2)3)16-6-5-7-17(14-16)22(23,24)25/h4-7,14-15,18H,1,8-13H2,2-3H3.
What are the key properties of 1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 408.46 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166412697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).