1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one

C21H19F2NO2 — CID 141330450

IUPAC1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(c1ccc(F)cc1F)C1CCN(C(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C21H19F2NO2/c22-17-7-8-18(19(23)14-17)21(26)16-10-12-24(13-11-16)20(25)9-6-15-4-2-1-3-5-15/h1-9,14,16H,10-13H2
InChIKeyORMBYAIXUNTHBH-UHFFFAOYSA-N
MW355.38 g/mol
LogP4.10
Rot. Bonds4

About 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one

1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 141330450) has the molecular formula C21H19F2NO2 and a molecular weight of 355.38 g/mol. Its IUPAC name is 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID141330450
Molecular FormulaC21H19F2NO2
Molecular Weight355.38 g/mol
Exact Mass355.14
IUPAC Name1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(c1ccc(F)cc1F)C1CCN(C(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C21H19F2NO2/c22-17-7-8-18(19(23)14-17)21(26)16-10-12-24(13-11-16)20(25)9-6-15-4-2-1-3-5-15/h1-9,14,16H,10-13H2
InChIKeyORMBYAIXUNTHBH-UHFFFAOYSA-N
XLogP4.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.10
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

(E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 55747979
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 76868299
N'-[2-(4-fluorophenyl)acetyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbohydrazide
CID 43005507
4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide
CID 55963625
(E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 34820503
[2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 8676972
[1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidin-4-yl]-phenylmethanone
CID 38175445
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 141330450) is 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one is O=C(c1ccc(F)cc1F)C1CCN(C(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is ORMBYAIXUNTHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO2/c22-17-7-8-18(19(23)14-17)21(26)16-10-12-24(13-11-16)20(25)9-6-15-4-2-1-3-5-15/h1-9,14,16H,10-13H2.
What are the key properties of 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 355.38 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 141330450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).