ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride

About ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride

ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride (PubChem CID 87662066) has the molecular formula C28H39Cl2FN2O4S and a molecular weight of 589.60 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride.

Molecular Properties

Compound Name	ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride
PubChem CID	87662066
Molecular Formula	C28H39Cl2FN2O4S
Molecular Weight	589.60 g/mol
Exact Mass	588.20
IUPAC Name	ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride
SMILES	CCOC(=O)CN1CCC(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)CC1.Cl.Cl
InChI	InChI=1S/C28H37FN2O4S.2ClH/c1-3-35-26(33)18-30-13-10-20(11-14-30)16-22-17-31(15-12-25(22)36-19(2)32)27(28(34)21-8-9-21)23-6-4-5-7-24(23)29;;/h4-7,16,20-21,25,27H,3,8-15,17-18H2,1-2H3;2*1H/b22-16+;;
InChIKey	NCFMKEWJCVSHMI-LLDDCTHSSA-N
XLogP	5.24
TPSA	66.92 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride?

The IUPAC name of ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride (CID 87662066) is ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride.

What is the SMILES notation for ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride?

The canonical SMILES for ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride is CCOC(=O)CN1CCC(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)CC1.Cl.Cl.

What is the InChIKey of ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride?

The InChIKey is NCFMKEWJCVSHMI-LLDDCTHSSA-N. The full InChI is InChI=1S/C28H37FN2O4S.2ClH/c1-3-35-26(33)18-30-13-10-20(11-14-30)16-22-17-31(15-12-25(22)36-19(2)32)27(28(34)21-8-9-21)23-6-4-5-7-24(23)29;;/h4-7,16,20-21,25,27H,3,8-15,17-18H2,1-2H3;2*1H/b22-16+;;.

What are the key properties of ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride?

ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride has a molecular weight of 589.60 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride is sourced from PubChem (CID 87662066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).