1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one

C22H23ClFNO — CID 67104529

IUPAC1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Cl)cc2)C(=O)C1
InChIInChI=1S/C22H23ClFNO/c1-3-12-22(18-6-10-20(24)11-7-18)13-14-25(21(26)15-22)16(2)17-4-8-19(23)9-5-17/h3-11,16H,1,12-15H2,2H3/t16-,22?/m0/s1
InChIKeyUQXVDTVVSMXKIS-CISYCMJJSA-N
MW371.88 g/mol
LogP5.68
Rot. Bonds5

About 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one

1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one (PubChem CID 67104529) has the molecular formula C22H23ClFNO and a molecular weight of 371.88 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one
PubChem CID67104529
Molecular FormulaC22H23ClFNO
Molecular Weight371.88 g/mol
Exact Mass371.15
IUPAC Name1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Cl)cc2)C(=O)C1
InChIInChI=1S/C22H23ClFNO/c1-3-12-22(18-6-10-20(24)11-7-18)13-14-25(21(26)15-22)16(2)17-4-8-19(23)9-5-17/h3-11,16H,1,12-15H2,2H3/t16-,22?/m0/s1
InChIKeyUQXVDTVVSMXKIS-CISYCMJJSA-N
XLogP5.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.88
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one?
The IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one (CID 67104529) is 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one.
What is the SMILES notation for 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one is C=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Cl)cc2)C(=O)C1.
What is the InChIKey of 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one?
The InChIKey is UQXVDTVVSMXKIS-CISYCMJJSA-N. The full InChI is InChI=1S/C22H23ClFNO/c1-3-12-22(18-6-10-20(24)11-7-18)13-14-25(21(26)15-22)16(2)17-4-8-19(23)9-5-17/h3-11,16H,1,12-15H2,2H3/t16-,22?/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one?
1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one has a molecular weight of 371.88 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 67104529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).