tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate

C18H25ClF3N5O2 — CID 178181988

IUPACtert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C2CN(c3cc(Cl)nc(C(F)(F)F)n3)C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25ClF3N5O2/c1-11-8-25(5-6-27(11)16(28)29-17(2,3)4)12-9-26(10-12)14-7-13(19)23-15(24-14)18(20,21)22/h7,11-12H,5-6,8-10H2,1-4H3/t11-/m1/s1
InChIKeyZZEXMEHUJCXKCH-LLVKDONJSA-N
MW435.88 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 178181988) has the molecular formula C18H25ClF3N5O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate
PubChem CID178181988
Molecular FormulaC18H25ClF3N5O2
Molecular Weight435.88 g/mol
Exact Mass435.16
IUPAC Nametert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C2CN(c3cc(Cl)nc(C(F)(F)F)n3)C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25ClF3N5O2/c1-11-8-25(5-6-27(11)16(28)29-17(2,3)4)12-9-26(10-12)14-7-13(19)23-15(24-14)18(20,21)22/h7,11-12H,5-6,8-10H2,1-4H3/t11-/m1/s1
InChIKeyZZEXMEHUJCXKCH-LLVKDONJSA-N
XLogP3.28
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86329117
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499466
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 106768257
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine
CID 106767317
N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 106768259
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate (CID 178181988) is tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(C2CN(c3cc(Cl)nc(C(F)(F)F)n3)C2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is ZZEXMEHUJCXKCH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H25ClF3N5O2/c1-11-8-25(5-6-27(11)16(28)29-17(2,3)4)12-9-26(10-12)14-7-13(19)23-15(24-14)18(20,21)22/h7,11-12H,5-6,8-10H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 435.88 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178181988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).