2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate

C23H21Cl2F6NO4S — CID 54160351

IUPAC2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H21Cl2F6NO4S/c1-37(34,35)36-7-6-21(15-2-3-18(24)19(25)11-15)5-4-20(33)32(13-21)12-14-8-16(22(26,27)28)10-17(9-14)23(29,30)31/h2-3,8-11H,4-7,12-13H2,1H3
InChIKeyONZABDFDSDMXML-UHFFFAOYSA-N
MW592.39 g/mol
LogP6.46
Rot. Bonds7

About 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate

2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate (PubChem CID 54160351) has the molecular formula C23H21Cl2F6NO4S and a molecular weight of 592.39 g/mol. Its IUPAC name is 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate
PubChem CID54160351
Molecular FormulaC23H21Cl2F6NO4S
Molecular Weight592.39 g/mol
Exact Mass591.05
IUPAC Name2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H21Cl2F6NO4S/c1-37(34,35)36-7-6-21(15-2-3-18(24)19(25)11-15)5-4-20(33)32(13-21)12-14-8-16(22(26,27)28)10-17(9-14)23(29,30)31/h2-3,8-11H,4-7,12-13H2,1H3
InChIKeyONZABDFDSDMXML-UHFFFAOYSA-N
XLogP6.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.39
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate (CID 54160351) is 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate?
The InChIKey is ONZABDFDSDMXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F6NO4S/c1-37(34,35)36-7-6-21(15-2-3-18(24)19(25)11-15)5-4-20(33)32(13-21)12-14-8-16(22(26,27)28)10-17(9-14)23(29,30)31/h2-3,8-11H,4-7,12-13H2,1H3.
What are the key properties of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate?
2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate has a molecular weight of 592.39 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 54160351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).