tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate

C20H29F3N6O3 — CID 171493560

IUPACtert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H29F3N6O3/c1-19(2,3)32-18(31)29-6-5-26(4)15(13-29)16(30)27-7-9-28(10-8-27)17-24-11-14(12-25-17)20(21,22)23/h11-12,15H,5-10,13H2,1-4H3
InChIKeyDWOSJQYUDCVEHN-UHFFFAOYSA-N
MW458.49 g/mol
LogP1.70
Rot. Bonds2

About tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate

tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 171493560) has the molecular formula C20H29F3N6O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate
PubChem CID171493560
Molecular FormulaC20H29F3N6O3
Molecular Weight458.49 g/mol
Exact Mass458.23
IUPAC Nametert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H29F3N6O3/c1-19(2,3)32-18(31)29-6-5-26(4)15(13-29)16(30)27-7-9-28(10-8-27)17-24-11-14(12-25-17)20(21,22)23/h11-12,15H,5-10,13H2,1-4H3
InChIKeyDWOSJQYUDCVEHN-UHFFFAOYSA-N
XLogP1.70
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate
CID 171493468
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
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
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
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 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 42905399
(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175531054
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 155677799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate (CID 171493560) is tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate is CN1CCN(C(=O)OC(C)(C)C)CC1C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is DWOSJQYUDCVEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N6O3/c1-19(2,3)32-18(31)29-6-5-26(4)15(13-29)16(30)27-7-9-28(10-8-27)17-24-11-14(12-25-17)20(21,22)23/h11-12,15H,5-10,13H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 171493560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).