(E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one

C22H21F2NO2 — CID 55747979

IUPAC(E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C22H21F2NO2/c1-15-2-4-16(5-3-15)6-9-21(26)25-12-10-17(11-13-25)22(27)19-14-18(23)7-8-20(19)24/h2-9,14,17H,10-13H2,1H3/b9-6+
InChIKeySKYYEEFNOAACIK-RMKNXTFCSA-N
MW369.41 g/mol
LogP4.41
Rot. Bonds4

About (E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 55747979) has the molecular formula C22H21F2NO2 and a molecular weight of 369.41 g/mol. Its IUPAC name is (E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID55747979
Molecular FormulaC22H21F2NO2
Molecular Weight369.41 g/mol
Exact Mass369.15
IUPAC Name(E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C22H21F2NO2/c1-15-2-4-16(5-3-15)6-9-21(26)25-12-10-17(11-13-25)22(27)19-14-18(23)7-8-20(19)24/h2-9,14,17H,10-13H2,1H3/b9-6+
InChIKeySKYYEEFNOAACIK-RMKNXTFCSA-N
XLogP4.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.41
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

4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide
CID 55963625
1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 141330450
5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55965025
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
N-(2-chloro-4-methylphenyl)-2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]acetamide
CID 55841846
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 55747786
(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 80546636
(2,5-difluorophenyl)-(4-methylcyclohexyl)methanone
CID 55120292
4-[2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 56511454
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one (CID 55747979) is (E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1.
What is the InChIKey of (E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is SKYYEEFNOAACIK-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H21F2NO2/c1-15-2-4-16(5-3-15)6-9-21(26)25-12-10-17(11-13-25)22(27)19-14-18(23)7-8-20(19)24/h2-9,14,17H,10-13H2,1H3/b9-6+.
What are the key properties of (E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 369.41 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 55747979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).