tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C20H28F3N5O3 — CID 100738154

IUPACtert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H28F3N5O3/c1-13-24-15(20(21,22)23)12-16(25-13)26-8-10-27(11-9-26)17(29)14-6-5-7-28(14)18(30)31-19(2,3)4/h12,14H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyXVEYJOHPCNIVCG-AWEZNQCLSA-N
MW443.47 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 100738154) has the molecular formula C20H28F3N5O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID100738154
Molecular FormulaC20H28F3N5O3
Molecular Weight443.47 g/mol
Exact Mass443.21
IUPAC Nametert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H28F3N5O3/c1-13-24-15(20(21,22)23)12-16(25-13)26-8-10-27(11-9-26)17(29)14-6-5-7-28(14)18(30)31-19(2,3)4/h12,14H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyXVEYJOHPCNIVCG-AWEZNQCLSA-N
XLogP2.85
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(4S)-4-amino-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-N-ethyl-L-prolinamide
CID 70757415
(4S)-4-amino-N-ethyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-L-prolinamide
CID 70776865
2-[2-(Dimethylamino)-6-(trifluoromethyl)pyrimidin-4-YL]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 72871076
Tert-butyl 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 8831698
1-(2-{4-[4-Methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-oxoethyl)-2-pyrrolidinone
CID 70754091
1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 72056167
2-acetamido-N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}acetamide
CID 91631455
3-(2-(4-(2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)-2-oxoethyl)oxazolidin-2-one
CID 91631607
Cyclobutyl(4-(2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)methanone
CID 91631625
Tert-butyl 3-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazine-1-carbonyl)piperidine-1-carboxylate
CID 91817822
Tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 126821101
N,N-dimethyl-4-[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-amine
CID 132426769

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 100738154) is tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is Cc1nc(N2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is XVEYJOHPCNIVCG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28F3N5O3/c1-13-24-15(20(21,22)23)12-16(25-13)26-8-10-27(11-9-26)17(29)14-6-5-7-28(14)18(30)31-19(2,3)4/h12,14H,5-11H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 443.47 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 100738154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).