tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C16H22F3N3O3 — CID 67401213

IUPACtert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(CO)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H22F3N3O3/c1-15(2,3)25-14(24)22-6-4-21(5-7-22)13-12(16(17,18)19)8-11(10-23)9-20-13/h8-9,23H,4-7,10H2,1-3H3
InChIKeyOVQKURKILMLSIB-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.65
Rot. Bonds2

About tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67401213) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67401213
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Nametert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(CO)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H22F3N3O3/c1-15(2,3)25-14(24)22-6-4-21(5-7-22)13-12(16(17,18)19)8-11(10-23)9-20-13/h8-9,23H,4-7,10H2,1-3H3
InChIKeyOVQKURKILMLSIB-UHFFFAOYSA-N
XLogP2.65
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166604259
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
tert-butyl 4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 66747847
tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
CID 59427561
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 118011155
6-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-4-carboxylic acid
CID 143755941
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 68737982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 67401213) is tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(CO)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is OVQKURKILMLSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-15(2,3)25-14(24)22-6-4-21(5-7-22)13-12(16(17,18)19)8-11(10-23)9-20-13/h8-9,23H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67401213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).