tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C22H29F3N2O2 — CID 157164217

IUPACtert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESC#Cc1ccc(N2CCN(C(=O)OC(C)(C)C)C(CCCC)C2)c(C(F)(F)F)c1
InChIInChI=1S/C22H29F3N2O2/c1-6-8-9-17-15-26(12-13-27(17)20(28)29-21(3,4)5)19-11-10-16(7-2)14-18(19)22(23,24)25/h2,10-11,14,17H,6,8-9,12-13,15H2,1,3-5H3
InChIKeyAMSJJUOFJOLGIR-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 157164217) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID157164217
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Nametert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESC#Cc1ccc(N2CCN(C(=O)OC(C)(C)C)C(CCCC)C2)c(C(F)(F)F)c1
InChIInChI=1S/C22H29F3N2O2/c1-6-8-9-17-15-26(12-13-27(17)20(28)29-21(3,4)5)19-11-10-16(7-2)14-18(19)22(23,24)25/h2,10-11,14,17H,6,8-9,12-13,15H2,1,3-5H3
InChIKeyAMSJJUOFJOLGIR-UHFFFAOYSA-N
XLogP5.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 141412655
4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073056
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166604259
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate
CID 118396301
tert-butyl 4-acetyl-3-butylpiperazine-1-carboxylate
CID 171557754
tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 166597356
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
CID 170162414
tert-butyl (2R)-2-ethyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate
CID 91004541
2-[(3S)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073043

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 157164217) is tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is C#Cc1ccc(N2CCN(C(=O)OC(C)(C)C)C(CCCC)C2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is AMSJJUOFJOLGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O2/c1-6-8-9-17-15-26(12-13-27(17)20(28)29-21(3,4)5)19-11-10-16(7-2)14-18(19)22(23,24)25/h2,10-11,14,17H,6,8-9,12-13,15H2,1,3-5H3.
What are the key properties of tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 157164217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).