tert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

C17H25F3N4O3 — CID 66582619

IUPACtert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C17H25F3N4O3/c1-11-10-23(14(25)27-15(2,3)4)6-7-24(11)13-21-8-12(9-22-13)16(5,26)17(18,19)20/h8-9,11,26H,6-7,10H2,1-5H3/t11-,16?/m0/s1
InChIKeyIVXLPBPGLNVMKV-CHPOKUKFSA-N
MW390.41 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 66582619) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID66582619
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Nametert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C17H25F3N4O3/c1-11-10-23(14(25)27-15(2,3)4)6-7-24(11)13-21-8-12(9-22-13)16(5,26)17(18,19)20/h8-9,11,26H,6-7,10H2,1-5H3/t11-,16?/m0/s1
InChIKeyIVXLPBPGLNVMKV-CHPOKUKFSA-N
XLogP2.69
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 66582619) is tert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(C(C)(O)C(F)(F)F)cn1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is IVXLPBPGLNVMKV-CHPOKUKFSA-N. The full InChI is InChI=1S/C17H25F3N4O3/c1-11-10-23(14(25)27-15(2,3)4)6-7-24(11)13-21-8-12(9-22-13)16(5,26)17(18,19)20/h8-9,11,26H,6-7,10H2,1-5H3/t11-,16?/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 390.41 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66582619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).