tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C22H25F3N2O2S — CID 141465612

IUPACtert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2Sc2ccccc2)CC1
InChIInChI=1S/C22H25F3N2O2S/c1-21(2,3)29-20(28)27-13-11-26(12-14-27)18-10-9-16(22(23,24)25)15-19(18)30-17-7-5-4-6-8-17/h4-10,15H,11-14H2,1-3H3
InChIKeyODGNVIGVEOYEKB-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.91
Rot. Bonds3

About tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 141465612) has the molecular formula C22H25F3N2O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID141465612
Molecular FormulaC22H25F3N2O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Nametert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2Sc2ccccc2)CC1
InChIInChI=1S/C22H25F3N2O2S/c1-21(2,3)29-20(28)27-13-11-26(12-14-27)18-10-9-16(22(23,24)25)15-19(18)30-17-7-5-4-6-8-17/h4-10,15H,11-14H2,1-3H3
InChIKeyODGNVIGVEOYEKB-UHFFFAOYSA-N
XLogP5.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate
CID 141426246
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate
CID 141426253
tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68683892
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 156786565
tert-butyl 4-(5-phenylsulfanyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 67549444
tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53239043
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 141465612) is tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2Sc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is ODGNVIGVEOYEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2S/c1-21(2,3)29-20(28)27-13-11-26(12-14-27)18-10-9-16(22(23,24)25)15-19(18)30-17-7-5-4-6-8-17/h4-10,15H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 141465612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).