(3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one

C24H33ClFNOS — CID 130458500

IUPAC(3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)CCC(c2ccc(Cl)c(F)c2)N(C(CSC(C)(C)C)C2CC2)C1=O
InChIInChI=1S/C24H33ClFNOS/c1-6-12-24(5)13-11-20(17-9-10-18(25)19(26)14-17)27(22(24)28)21(16-7-8-16)15-29-23(2,3)4/h6,9-10,14,16,20-21H,1,7-8,11-13,15H2,2-5H3/t20?,21?,24-/m0/s1
InChIKeyHFGYWJMBUKZMJE-VUNKPPBISA-N
MW438.05 g/mol
LogP7.04
Rot. Bonds7

About (3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one

(3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 130458500) has the molecular formula C24H33ClFNOS and a molecular weight of 438.05 g/mol. Its IUPAC name is (3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
PubChem CID130458500
Molecular FormulaC24H33ClFNOS
Molecular Weight438.05 g/mol
Exact Mass437.20
IUPAC Name(3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)CCC(c2ccc(Cl)c(F)c2)N(C(CSC(C)(C)C)C2CC2)C1=O
InChIInChI=1S/C24H33ClFNOS/c1-6-12-24(5)13-11-20(17-9-10-18(25)19(26)14-17)27(22(24)28)21(16-7-8-16)15-29-23(2,3)4/h6,9-10,14,16,20-21H,1,7-8,11-13,15H2,2-5H3/t20?,21?,24-/m0/s1
InChIKeyHFGYWJMBUKZMJE-VUNKPPBISA-N
XLogP7.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.05
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one (CID 130458500) is (3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)CCC(c2ccc(Cl)c(F)c2)N(C(CSC(C)(C)C)C2CC2)C1=O.
What is the InChIKey of (3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one?
The InChIKey is HFGYWJMBUKZMJE-VUNKPPBISA-N. The full InChI is InChI=1S/C24H33ClFNOS/c1-6-12-24(5)13-11-20(17-9-10-18(25)19(26)14-17)27(22(24)28)21(16-7-8-16)15-29-23(2,3)4/h6,9-10,14,16,20-21H,1,7-8,11-13,15H2,2-5H3/t20?,21?,24-/m0/s1.
What are the key properties of (3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one?
(3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 438.05 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 130458500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).