tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate

C19H26F3N5O4 — CID 171493468

IUPACtert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C19H26F3N5O4/c1-18(2,3)31-17(29)27-8-9-30-14(12-27)15(28)25-4-6-26(7-5-25)16-23-10-13(11-24-16)19(20,21)22/h10-11,14H,4-9,12H2,1-3H3
InChIKeyZZEHAPVLFCXYPT-UHFFFAOYSA-N
MW445.44 g/mol
LogP1.78
Rot. Bonds2

About tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate

tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate (PubChem CID 171493468) has the molecular formula C19H26F3N5O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate
PubChem CID171493468
Molecular FormulaC19H26F3N5O4
Molecular Weight445.44 g/mol
Exact Mass445.19
IUPAC Nametert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C19H26F3N5O4/c1-18(2,3)31-17(29)27-8-9-30-14(12-27)15(28)25-4-6-26(7-5-25)16-23-10-13(11-24-16)19(20,21)22/h10-11,14H,4-9,12H2,1-3H3
InChIKeyZZEHAPVLFCXYPT-UHFFFAOYSA-N
XLogP1.78
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 171493560
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylate
CID 35549476
tert-butyl N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]carbamate
CID 171493245
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
lithium (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylate
CID 134859282
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 153361698
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl (2R)-2-(2-chloro-3-fluoropyridine-4-carbonyl)morpholine-4-carboxylate
CID 118173490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate (CID 171493468) is tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1.
What is the InChIKey of tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate?
The InChIKey is ZZEHAPVLFCXYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O4/c1-18(2,3)31-17(29)27-8-9-30-14(12-27)15(28)25-4-6-26(7-5-25)16-23-10-13(11-24-16)19(20,21)22/h10-11,14H,4-9,12H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate?
tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate has a molecular weight of 445.44 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate is sourced from PubChem (CID 171493468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).