tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate

C22H28F3N5O3 — CID 170162849

IUPACtert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccnc2Nc2ccc(C(F)(F)F)cc2)CC1CCO
InChIInChI=1S/C22H28F3N5O3/c1-21(2,3)33-20(32)30-12-11-29(14-17(30)8-13-31)19-18(26-9-10-27-19)28-16-6-4-15(5-7-16)22(23,24)25/h4-7,9-10,17,31H,8,11-14H2,1-3H3,(H,26,28)
InChIKeyJFXSDQCPDVBVGR-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 170162849) has the molecular formula C22H28F3N5O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID170162849
Molecular FormulaC22H28F3N5O3
Molecular Weight467.49 g/mol
Exact Mass467.21
IUPAC Nametert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccnc2Nc2ccc(C(F)(F)F)cc2)CC1CCO
InChIInChI=1S/C22H28F3N5O3/c1-21(2,3)33-20(32)30-12-11-29(14-17(30)8-13-31)19-18(26-9-10-27-19)28-16-6-4-15(5-7-16)22(23,24)25/h4-7,9-10,17,31H,8,11-14H2,1-3H3,(H,26,28)
InChIKeyJFXSDQCPDVBVGR-UHFFFAOYSA-N
XLogP4.05
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
CID 170162414
1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 172634926
3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal
CID 174106578
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496
4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-2-carboxamide
CID 170163113
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773924
tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
CID 168762298
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate (CID 170162849) is tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccnc2Nc2ccc(C(F)(F)F)cc2)CC1CCO.
What is the InChIKey of tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is JFXSDQCPDVBVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3/c1-21(2,3)33-20(32)30-12-11-29(14-17(30)8-13-31)19-18(26-9-10-27-19)28-16-6-4-15(5-7-16)22(23,24)25/h4-7,9-10,17,31H,8,11-14H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 467.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170162849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).