tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate

C20H23F3N4O2S — CID 141426253

IUPACtert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2Sc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H23F3N4O2S/c1-19(2,3)29-18(28)27-12-10-26(11-13-27)14-6-4-5-7-15(14)30-17-24-9-8-16(25-17)20(21,22)23/h4-9H,10-13H2,1-3H3
InChIKeyNMDBYFGRRVEVPR-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate (PubChem CID 141426253) has the molecular formula C20H23F3N4O2S and a molecular weight of 440.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate
PubChem CID141426253
Molecular FormulaC20H23F3N4O2S
Molecular Weight440.49 g/mol
Exact Mass440.15
IUPAC Nametert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2Sc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H23F3N4O2S/c1-19(2,3)29-18(28)27-12-10-26(11-13-27)14-6-4-5-7-15(14)30-17-24-9-8-16(25-17)20(21,22)23/h4-9H,10-13H2,1-3H3
InChIKeyNMDBYFGRRVEVPR-UHFFFAOYSA-N
XLogP4.70
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate
CID 141426246
tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53239043
tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 141465612
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate
CID 60507645
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
tert-butyl 4-quinazolin-8-ylpiperazine-1-carboxylate
CID 133059522
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 133496079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate (CID 141426253) is tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2Sc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate?
The InChIKey is NMDBYFGRRVEVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2S/c1-19(2,3)29-18(28)27-12-10-26(11-13-27)14-6-4-5-7-15(14)30-17-24-9-8-16(25-17)20(21,22)23/h4-9H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate has a molecular weight of 440.49 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 141426253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).