tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate

C22H32F3N5O2 — CID 150371570

IUPACtert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C(C)C)nc(C(F)(F)F)c1C(C)(C)C#N
InChIInChI=1S/C22H32F3N5O2/c1-13(2)15-11-29(19(31)32-20(4,5)6)9-10-30(15)18-27-14(3)16(21(7,8)12-26)17(28-18)22(23,24)25/h13,15H,9-11H2,1-8H3/t15-/m0/s1
InChIKeyGXVKULSZLHEFMT-HNNXBMFYSA-N
MW455.53 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate

tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate (PubChem CID 150371570) has the molecular formula C22H32F3N5O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate
PubChem CID150371570
Molecular FormulaC22H32F3N5O2
Molecular Weight455.53 g/mol
Exact Mass455.25
IUPAC Nametert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C(C)C)nc(C(F)(F)F)c1C(C)(C)C#N
InChIInChI=1S/C22H32F3N5O2/c1-13(2)15-11-29(19(31)32-20(4,5)6)9-10-30(15)18-27-14(3)16(21(7,8)12-26)17(28-18)22(23,24)25/h13,15H,9-11H2,1-8H3/t15-/m0/s1
InChIKeyGXVKULSZLHEFMT-HNNXBMFYSA-N
XLogP4.69
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 118872027
tert-butyl 4-methyl-3-propan-2-ylpiperazine-1-carboxylate tritetrafluoroborate
CID 174172881
(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983
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CID 167442298
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CID 59793643
[4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate
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CID 90387435
(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97176306
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate (CID 150371570) is tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate is Cc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C(C)C)nc(C(F)(F)F)c1C(C)(C)C#N.
What is the InChIKey of tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is GXVKULSZLHEFMT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H32F3N5O2/c1-13(2)15-11-29(19(31)32-20(4,5)6)9-10-30(15)18-27-14(3)16(21(7,8)12-26)17(28-18)22(23,24)25/h13,15H,9-11H2,1-8H3/t15-/m0/s1.
What are the key properties of tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 150371570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).