tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane

C23H33F5N2O2 — CID 176717124

IUPACtert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane
SMILESCC.CC1CN(C(c2ccc(C(F)(F)F)cc2)C2CC2(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27F5N2O2.C2H6/c1-13-12-27(9-10-28(13)18(29)30-19(2,3)4)17(16-11-20(16,22)23)14-5-7-15(8-6-14)21(24,25)26;1-2/h5-8,13,16-17H,9-12H2,1-4H3;1-2H3
InChIKeyUSZDNCGQEHLFCT-UHFFFAOYSA-N
MW464.52 g/mol
LogP6.37
Rot. Bonds3

About tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane

tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane (PubChem CID 176717124) has the molecular formula C23H33F5N2O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane
PubChem CID176717124
Molecular FormulaC23H33F5N2O2
Molecular Weight464.52 g/mol
Exact Mass464.25
IUPAC Nametert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane
SMILESCC.CC1CN(C(c2ccc(C(F)(F)F)cc2)C2CC2(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27F5N2O2.C2H6/c1-13-12-27(9-10-28(13)18(29)30-19(2,3)4)17(16-11-20(16,22)23)14-5-7-15(8-6-14)21(24,25)26;1-2/h5-8,13,16-17H,9-12H2,1-4H3;1-2H3
InChIKeyUSZDNCGQEHLFCT-UHFFFAOYSA-N
XLogP6.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate
CID 177060354
tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
CID 170445601
tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 156774478
tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate
CID 97175637
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149853
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 91188550
tert-butyl (2R,5R)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 59277671
tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149770
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
CID 151071009
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane (CID 176717124) is tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane is CC.CC1CN(C(c2ccc(C(F)(F)F)cc2)C2CC2(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane?
The InChIKey is USZDNCGQEHLFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F5N2O2.C2H6/c1-13-12-27(9-10-28(13)18(29)30-19(2,3)4)17(16-11-20(16,22)23)14-5-7-15(8-6-14)21(24,25)26;1-2/h5-8,13,16-17H,9-12H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane?
tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane has a molecular weight of 464.52 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane is sourced from PubChem (CID 176717124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).