tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane

C25H34F2N2O3S — CID 170615232

IUPACtert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane
SMILESCC1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1C(=O)OC(C)(C)C.COSC
InChIInChI=1S/C23H28F2N2O2.C2H6OS/c1-16-15-26(13-14-27(16)22(28)29-23(2,3)4)21(17-5-9-19(24)10-6-17)18-7-11-20(25)12-8-18;1-3-4-2/h5-12,16,21H,13-15H2,1-4H3;1-2H3
InChIKeyKNJLEKQMGQMHEL-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.91
Rot. Bonds4

About tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane

tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane (PubChem CID 170615232) has the molecular formula C25H34F2N2O3S and a molecular weight of 480.62 g/mol. Its IUPAC name is tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane.

Molecular Properties

Compound Nametert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane
PubChem CID170615232
Molecular FormulaC25H34F2N2O3S
Molecular Weight480.62 g/mol
Exact Mass480.23
IUPAC Nametert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane
SMILESCC1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1C(=O)OC(C)(C)C.COSC
InChIInChI=1S/C23H28F2N2O2.C2H6OS/c1-16-15-26(13-14-27(16)22(28)29-23(2,3)4)21(17-5-9-19(24)10-6-17)18-7-11-20(25)12-8-18;1-3-4-2/h5-12,16,21H,13-15H2,1-4H3;1-2H3
InChIKeyKNJLEKQMGQMHEL-UHFFFAOYSA-N
XLogP5.91
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
tert-Butyl 4-benzyl-2-methylpiperazine-1-carboxylate
CID 15087789
tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,6-diethylpiperidine-1-carboxylate
CID 137659550
1-Acetyl-4-[bis(4-fluorophenyl)methyl]piperazine
CID 4792808
(1,4-dibenzylpiperazin-2-yl)methyl N,N-diethylcarbamate
CID 11741417
t-Butyl4-(2-amino-1-(4-(trifluoromethyl)phenyl)ethyl)piperazine carboxylate
CID 3816361
1-Boc-3-(2-fluorophenyl)piperazine
CID 71298764
Tert-butyl 3-(3-fluorophenyl)piperazine-1-carboxylate
CID 72206928
Tert-butyl 3-(2,5-difluorophenyl)piperazine-1-carboxylate
CID 72210235
Tert-butyl 3-(3,4-difluorophenyl)piperazine-1-carboxylate
CID 72210247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane?
The IUPAC name of tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane (CID 170615232) is tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane.
What is the SMILES notation for tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane?
The canonical SMILES for tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane is CC1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1C(=O)OC(C)(C)C.COSC.
What is the InChIKey of tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane?
The InChIKey is KNJLEKQMGQMHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O2.C2H6OS/c1-16-15-26(13-14-27(16)22(28)29-23(2,3)4)21(17-5-9-19(24)10-6-17)18-7-11-20(25)12-8-18;1-3-4-2/h5-12,16,21H,13-15H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane?
tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane has a molecular weight of 480.62 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane is sourced from PubChem (CID 170615232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).