1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one

C19H26ClF3N2O2S2 — CID 90667461

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one
SMILESCN(C)CCSSCCC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26ClF3N2O2S2/c1-24(2)10-12-29-28-11-5-17(26)25-8-6-18(27,7-9-25)14-3-4-16(20)15(13-14)19(21,22)23/h3-4,13,27H,5-12H2,1-2H3
InChIKeySSTMQKOHFHMVOP-UHFFFAOYSA-N
MW471.01 g/mol
LogP4.50
Rot. Bonds8

About 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one (PubChem CID 90667461) has the molecular formula C19H26ClF3N2O2S2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one
PubChem CID90667461
Molecular FormulaC19H26ClF3N2O2S2
Molecular Weight471.01 g/mol
Exact Mass470.11
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one
SMILESCN(C)CCSSCCC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26ClF3N2O2S2/c1-24(2)10-12-29-28-11-5-17(26)25-8-6-18(27,7-9-25)14-3-4-16(20)15(13-14)19(21,22)23/h3-4,13,27H,5-12H2,1-2H3
InChIKeySSTMQKOHFHMVOP-UHFFFAOYSA-N
XLogP4.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one (CID 90667461) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one is CN(C)CCSSCCC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one?
The InChIKey is SSTMQKOHFHMVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClF3N2O2S2/c1-24(2)10-12-29-28-11-5-17(26)25-8-6-18(27,7-9-25)14-3-4-16(20)15(13-14)19(21,22)23/h3-4,13,27H,5-12H2,1-2H3.
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one?
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one has a molecular weight of 471.01 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one is sourced from PubChem (CID 90667461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).