tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate

C23H26ClF3N2O2S — CID 167200248

IUPACtert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NSc2ccc(C(F)(F)F)cc2)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClF3N2O2S/c1-21(2,3)31-20(30)29-14-12-22(13-15-29,16-4-8-18(24)9-5-16)28-32-19-10-6-17(7-11-19)23(25,26)27/h4-11,28H,12-15H2,1-3H3
InChIKeyUCJSJEUFCJFQPP-UHFFFAOYSA-N
MW486.99 g/mol
LogP6.88
Rot. Bonds4

About tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate

tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate (PubChem CID 167200248) has the molecular formula C23H26ClF3N2O2S and a molecular weight of 486.99 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate
PubChem CID167200248
Molecular FormulaC23H26ClF3N2O2S
Molecular Weight486.99 g/mol
Exact Mass486.14
IUPAC Nametert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NSc2ccc(C(F)(F)F)cc2)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClF3N2O2S/c1-21(2,3)31-20(30)29-14-12-22(13-15-29,16-4-8-18(24)9-5-16)28-32-19-10-6-17(7-11-19)23(25,26)27/h4-11,28H,12-15H2,1-3H3
InChIKeyUCJSJEUFCJFQPP-UHFFFAOYSA-N
XLogP6.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.99
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate
CID 71512172
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
CID 16658019
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate
CID 86633665
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate
CID 66758561
1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
CID 146435077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate (CID 167200248) is tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NSc2ccc(C(F)(F)F)cc2)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate?
The InChIKey is UCJSJEUFCJFQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O2S/c1-21(2,3)31-20(30)29-14-12-22(13-15-29,16-4-8-18(24)9-5-16)28-32-19-10-6-17(7-11-19)23(25,26)27/h4-11,28H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate?
tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate has a molecular weight of 486.99 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate is sourced from PubChem (CID 167200248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).