(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one

C26H30Cl2FNO3S — CID 89483560

IUPAC(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1C[C@H](c2cc(F)cc(Cl)c2)[C@@H](C(CS(C)(=O)=O)[C@@H](C)Cc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C26H30Cl2FNO3S/c1-4-5-18-13-23(19-11-21(28)14-22(29)12-19)25(30-26(18)31)24(15-34(3,32)33)16(2)10-17-6-8-20(27)9-7-17/h4,6-9,11-12,14,16,18,23-25H,1,5,10,13,15H2,2-3H3,(H,30,31)/t16-,18-,23+,24?,25-/m0/s1
InChIKeyOEZKIXWPSJYXBD-ZPGUMRCXSA-N
MW526.50 g/mol
LogP5.84
Rot. Bonds9

About (3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one (PubChem CID 89483560) has the molecular formula C26H30Cl2FNO3S and a molecular weight of 526.50 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
PubChem CID89483560
Molecular FormulaC26H30Cl2FNO3S
Molecular Weight526.50 g/mol
Exact Mass525.13
IUPAC Name(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1C[C@H](c2cc(F)cc(Cl)c2)[C@@H](C(CS(C)(=O)=O)[C@@H](C)Cc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C26H30Cl2FNO3S/c1-4-5-18-13-23(19-11-21(28)14-22(29)12-19)25(30-26(18)31)24(15-34(3,32)33)16(2)10-17-6-8-20(27)9-7-17/h4,6-9,11-12,14,16,18,23-25H,1,5,10,13,15H2,2-3H3,(H,30,31)/t16-,18-,23+,24?,25-/m0/s1
InChIKeyOEZKIXWPSJYXBD-ZPGUMRCXSA-N
XLogP5.84
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one (CID 89483560) is (3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one is C=CC[C@H]1C[C@H](c2cc(F)cc(Cl)c2)[C@@H](C(CS(C)(=O)=O)[C@@H](C)Cc2ccc(Cl)cc2)NC1=O.
What is the InChIKey of (3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
The InChIKey is OEZKIXWPSJYXBD-ZPGUMRCXSA-N. The full InChI is InChI=1S/C26H30Cl2FNO3S/c1-4-5-18-13-23(19-11-21(28)14-22(29)12-19)25(30-26(18)31)24(15-34(3,32)33)16(2)10-17-6-8-20(27)9-7-17/h4,6-9,11-12,14,16,18,23-25H,1,5,10,13,15H2,2-3H3,(H,30,31)/t16-,18-,23+,24?,25-/m0/s1.
What are the key properties of (3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one has a molecular weight of 526.50 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 89483560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).