ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate

C24H27Cl2FN2O4 — CID 69297106

IUPACethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1cc(Cl)c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c(Cl)c1
InChIInChI=1S/C24H27Cl2FN2O4/c1-4-32-24(31)18-9-20(25)23(21(26)10-18)33-14-22(30)29-12-15(2)28(11-16(29)3)13-17-5-7-19(27)8-6-17/h5-10,15-16H,4,11-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyVZQSVHYTTZEYFG-CVEARBPZSA-N
MW497.39 g/mol
LogP4.81
Rot. Bonds7

About ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate

ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 69297106) has the molecular formula C24H27Cl2FN2O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
PubChem CID69297106
Molecular FormulaC24H27Cl2FN2O4
Molecular Weight497.39 g/mol
Exact Mass496.13
IUPAC Nameethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1cc(Cl)c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c(Cl)c1
InChIInChI=1S/C24H27Cl2FN2O4/c1-4-32-24(31)18-9-20(25)23(21(26)10-18)33-14-22(30)29-12-15(2)28(11-16(29)3)13-17-5-7-19(27)8-6-17/h5-10,15-16H,4,11-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyVZQSVHYTTZEYFG-CVEARBPZSA-N
XLogP4.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (CID 69297106) is ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is CCOC(=O)c1cc(Cl)c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c(Cl)c1.
What is the InChIKey of ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is VZQSVHYTTZEYFG-CVEARBPZSA-N. The full InChI is InChI=1S/C24H27Cl2FN2O4/c1-4-32-24(31)18-9-20(25)23(21(26)10-18)33-14-22(30)29-12-15(2)28(11-16(29)3)13-17-5-7-19(27)8-6-17/h5-10,15-16H,4,11-14H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 497.39 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 69297106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).