(5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one

C20H25Cl2NO — CID 10883056

IUPAC(5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one
SMILESC=CC[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(C2CCCCC2)C1
InChIInChI=1S/C20H25Cl2NO/c1-2-11-20(15-8-9-17(21)18(22)13-15)12-10-19(24)23(14-20)16-6-4-3-5-7-16/h2,8-9,13,16H,1,3-7,10-12,14H2/t20-/m0/s1
InChIKeyPYUVAFLPSZNLHO-FQEVSTJZSA-N
MW366.33 g/mol
LogP5.76
Rot. Bonds4

About (5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one

(5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one (PubChem CID 10883056) has the molecular formula C20H25Cl2NO and a molecular weight of 366.33 g/mol. Its IUPAC name is (5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one
PubChem CID10883056
Molecular FormulaC20H25Cl2NO
Molecular Weight366.33 g/mol
Exact Mass365.13
IUPAC Name(5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one
SMILESC=CC[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(C2CCCCC2)C1
InChIInChI=1S/C20H25Cl2NO/c1-2-11-20(15-8-9-17(21)18(22)13-15)12-10-19(24)23(14-20)16-6-4-3-5-7-16/h2,8-9,13,16H,1,3-7,10-12,14H2/t20-/m0/s1
InChIKeyPYUVAFLPSZNLHO-FQEVSTJZSA-N
XLogP5.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.33
LogP ≤ 55.76
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 (5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one?
The IUPAC name of (5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one (CID 10883056) is (5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one?
The canonical SMILES for (5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one is C=CC[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(C2CCCCC2)C1.
What is the InChIKey of (5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one?
The InChIKey is PYUVAFLPSZNLHO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25Cl2NO/c1-2-11-20(15-8-9-17(21)18(22)13-15)12-10-19(24)23(14-20)16-6-4-3-5-7-16/h2,8-9,13,16H,1,3-7,10-12,14H2/t20-/m0/s1.
What are the key properties of (5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one?
(5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one has a molecular weight of 366.33 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 10883056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).