1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C21H23F3N2O2 — CID 166413105

IUPAC1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CC=C(c3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C21H23F3N2O2/c1-2-19(27)26-11-5-6-16(14-26)20(28)25-12-9-15(10-13-25)17-7-3-4-8-18(17)21(22,23)24/h2-4,7-9,16H,1,5-6,10-14H2
InChIKeyWTQOOYKMYDOOKX-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.75
Rot. Bonds3

About 1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166413105) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166413105
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CC=C(c3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C21H23F3N2O2/c1-2-19(27)26-11-5-6-16(14-26)20(28)25-12-9-15(10-13-25)17-7-3-4-8-18(17)21(22,23)24/h2-4,7-9,16H,1,5-6,10-14H2
InChIKeyWTQOOYKMYDOOKX-UHFFFAOYSA-N
XLogP3.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.75
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

methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 166413088
3-fluoro-4-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidin-1-yl]benzonitrile
CID 166264163
1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411310
morpholin-4-yl-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone
CID 55517643
(3-methylpyridazin-4-yl)-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 167948500
1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 154856754
1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412990
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411334
(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671
(3R)-1-prop-2-enoyl-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]piperidine-3-carboxamide
CID 167799793
1-[3-(5,7-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411232
N-[1-(2-fluorophenyl)cyclopentyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411319

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166413105) is 1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)N2CC=C(c3ccccc3C(F)(F)F)CC2)C1.
What is the InChIKey of 1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WTQOOYKMYDOOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-2-19(27)26-11-5-6-16(14-26)20(28)25-12-9-15(10-13-25)17-7-3-4-8-18(17)21(22,23)24/h2-4,7-9,16H,1,5-6,10-14H2.
What are the key properties of 1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 392.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166413105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).