tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate

C17H23F4N3O3 — CID 164854860

IUPACtert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cc2F)[C@@H](CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23F4N3O3/c1-10-7-24(14-13(18)5-11(6-22-14)17(19,20)21)12(9-25)8-23(10)15(26)27-16(2,3)4/h5-6,10,12,25H,7-9H2,1-4H3/t10-,12-/m1/s1
InChIKeyURVHURAMDSIVCX-ZYHUDNBSSA-N
MW393.38 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 164854860) has the molecular formula C17H23F4N3O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
PubChem CID164854860
Molecular FormulaC17H23F4N3O3
Molecular Weight393.38 g/mol
Exact Mass393.17
IUPAC Nametert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cc2F)[C@@H](CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23F4N3O3/c1-10-7-24(14-13(18)5-11(6-22-14)17(19,20)21)12(9-25)8-23(10)15(26)27-16(2,3)4/h5-6,10,12,25H,7-9H2,1-4H3/t10-,12-/m1/s1
InChIKeyURVHURAMDSIVCX-ZYHUDNBSSA-N
XLogP3.05
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675
tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171587811
(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
CID 175475658
tert-butyl 8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 175961776
tert-butyl (11S)-9-methyl-8-oxo-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587851
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 91188550
tert-butyl (2R,5R)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 59277671
tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 164854793

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate (CID 164854860) is tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncc(C(F)(F)F)cc2F)[C@@H](CO)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is URVHURAMDSIVCX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H23F4N3O3/c1-10-7-24(14-13(18)5-11(6-22-14)17(19,20)21)12(9-25)8-23(10)15(26)27-16(2,3)4/h5-6,10,12,25H,7-9H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 393.38 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 164854860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).