tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate

C24H36F3N7O3 — CID 168954066

IUPACtert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H36F3N7O3/c1-17-5-6-34(17)21-28-18(24(25,26)27)15-19(29-21)31-9-7-30(8-10-31)16-20(35)32-11-13-33(14-12-32)22(36)37-23(2,3)4/h15,17H,5-14,16H2,1-4H3/t17-/m0/s1
InChIKeyBNHVPBVSLCMGPT-KRWDZBQOSA-N
MW527.59 g/mol
LogP2.30
Rot. Bonds4

About tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 168954066) has the molecular formula C24H36F3N7O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID168954066
Molecular FormulaC24H36F3N7O3
Molecular Weight527.59 g/mol
Exact Mass527.28
IUPAC Nametert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H36F3N7O3/c1-17-5-6-34(17)21-28-18(24(25,26)27)15-19(29-21)31-9-7-30(8-10-31)16-20(35)32-11-13-33(14-12-32)22(36)37-23(2,3)4/h15,17H,5-14,16H2,1-4H3/t17-/m0/s1
InChIKeyBNHVPBVSLCMGPT-KRWDZBQOSA-N
XLogP2.30
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-(azetidin-1-yl)-1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)pyrimidin-2(1H)-one
CID 44406885
Tert-butyl 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 8831698
Tert-butyl 4-[2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate
CID 72103036
4-ethyl-N-(1-(2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)piperidin-4-yl)-2,3-dioxopiperazine-1-carboxamide
CID 91817806
Tert-butyl 3-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazine-1-carbonyl)piperidine-1-carboxylate
CID 91817822
tert-butyl (2S)-2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 100738154
4-Azetidin-1-yl-1-{4-[4-(2-tert-butyl-6-trifluoromethylpyrimidin-4-yl)piperazin-1-yl]butyl}-5-methyl-1H-pyrimidin-2-one
CID 67373871
Tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
Tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 90405956
Tert-butyl 4-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butylcarbamoyl]piperazine-1-carboxylate
CID 117870713
tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954030
tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate (CID 168954066) is tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate is C[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is BNHVPBVSLCMGPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H36F3N7O3/c1-17-5-6-34(17)21-28-18(24(25,26)27)15-19(29-21)31-9-7-30(8-10-31)16-20(35)32-11-13-33(14-12-32)22(36)37-23(2,3)4/h15,17H,5-14,16H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 527.59 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 168954066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).