tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate

C18H26F3N3O3 — CID 178149770

IUPACtert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(O)c2cc(C(F)(F)F)ccn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26F3N3O3/c1-12-10-23(7-8-24(12)16(26)27-17(2,3)4)11-15(25)14-9-13(5-6-22-14)18(19,20)21/h5-6,9,12,15,25H,7-8,10-11H2,1-4H3/t12-,15?/m1/s1
InChIKeyUEAKPXMJSSUQMY-KEKZHRQWSA-N
MW389.42 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178149770) has the molecular formula C18H26F3N3O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178149770
Molecular FormulaC18H26F3N3O3
Molecular Weight389.42 g/mol
Exact Mass389.19
IUPAC Nametert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(O)c2cc(C(F)(F)F)ccn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26F3N3O3/c1-12-10-23(7-8-24(12)16(26)27-17(2,3)4)11-15(25)14-9-13(5-6-22-14)18(19,20)21/h5-6,9,12,15,25H,7-8,10-11H2,1-4H3/t12-,15?/m1/s1
InChIKeyUEAKPXMJSSUQMY-KEKZHRQWSA-N
XLogP3.08
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149853
tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate
CID 124861141
5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid
CID 178149091
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl 4-(2-hydroxy-2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 82045302
tert-butyl (2R)-2-methyl-4-[(3-methylsulfanylpyrazin-2-yl)methyl]piperazine-1-carboxylate
CID 97168480
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151083
tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 176514481
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 178149080
2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid
CID 178149792

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate (CID 178149770) is tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CC(O)c2cc(C(F)(F)F)ccn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is UEAKPXMJSSUQMY-KEKZHRQWSA-N. The full InChI is InChI=1S/C18H26F3N3O3/c1-12-10-23(7-8-24(12)16(26)27-17(2,3)4)11-15(25)14-9-13(5-6-22-14)18(19,20)21/h5-6,9,12,15,25H,7-8,10-11H2,1-4H3/t12-,15?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178149770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).