(4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate

C23H29FN2O2S — CID 6733647

IUPAC(4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN2O2S/c1-23(2,3)29-21-7-5-4-6-19(21)16-25-12-14-26(15-13-25)22(27)28-17-18-8-10-20(24)11-9-18/h4-11H,12-17H2,1-3H3
InChIKeyDXYHPMHHLROXKL-UHFFFAOYSA-N
MW416.56 g/mol
LogP5.17
Rot. Bonds5

About (4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate

(4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 6733647) has the molecular formula C23H29FN2O2S and a molecular weight of 416.56 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
PubChem CID6733647
Molecular FormulaC23H29FN2O2S
Molecular Weight416.56 g/mol
Exact Mass416.19
IUPAC Name(4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN2O2S/c1-23(2,3)29-21-7-5-4-6-19(21)16-25-12-14-26(15-13-25)22(27)28-17-18-8-10-20(24)11-9-18/h4-11H,12-17H2,1-3H3
InChIKeyDXYHPMHHLROXKL-UHFFFAOYSA-N
XLogP5.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate (CID 6733647) is (4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate is CC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCc2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is DXYHPMHHLROXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2S/c1-23(2,3)29-21-7-5-4-6-19(21)16-25-12-14-26(15-13-25)22(27)28-17-18-8-10-20(24)11-9-18/h4-11H,12-17H2,1-3H3.
What are the key properties of (4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
(4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 416.56 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6733647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).