[3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate

C24H28F4N2O2S — CID 6736580

IUPAC[3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCc2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C24H28F4N2O2S/c1-23(2,3)33-21-7-5-4-6-18(21)15-29-10-12-30(13-11-29)22(31)32-16-17-8-9-19(20(25)14-17)24(26,27)28/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyURTMAHPVQJZPIY-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.19
Rot. Bonds5

About [3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate

[3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 6736580) has the molecular formula C24H28F4N2O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
PubChem CID6736580
Molecular FormulaC24H28F4N2O2S
Molecular Weight484.56 g/mol
Exact Mass484.18
IUPAC Name[3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCc2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C24H28F4N2O2S/c1-23(2,3)33-21-7-5-4-6-18(21)15-29-10-12-30(13-11-29)22(31)32-16-17-8-9-19(20(25)14-17)24(26,27)28/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyURTMAHPVQJZPIY-UHFFFAOYSA-N
XLogP6.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate (CID 6736580) is [3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for [3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate is CC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCc2ccc(C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is URTMAHPVQJZPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N2O2S/c1-23(2,3)33-21-7-5-4-6-18(21)15-29-10-12-30(13-11-29)22(31)32-16-17-8-9-19(20(25)14-17)24(26,27)28/h4-9,14H,10-13,15-16H2,1-3H3.
What are the key properties of [3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
[3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6736580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).