tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate

C21H26F4N2O3 — CID 169115328

IUPACtert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](c2ccc(F)cc2)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C21H26F4N2O3/c1-13-11-27(18(29)30-19(2,3)4)16(14-5-7-15(22)8-6-14)12-26(13)17(28)20(9-10-20)21(23,24)25/h5-8,13,16H,9-12H2,1-4H3/t13-,16-/m0/s1
InChIKeyDJJSZSIPJSUTQD-BBRMVZONSA-N
MW430.44 g/mol
LogP4.68
Rot. Bonds2

About tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate

tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate (PubChem CID 169115328) has the molecular formula C21H26F4N2O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate
PubChem CID169115328
Molecular FormulaC21H26F4N2O3
Molecular Weight430.44 g/mol
Exact Mass430.19
IUPAC Nametert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](c2ccc(F)cc2)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C21H26F4N2O3/c1-13-11-27(18(29)30-19(2,3)4)16(14-5-7-15(22)8-6-14)12-26(13)17(28)20(9-10-20)21(23,24)25/h5-8,13,16H,9-12H2,1-4H3/t13-,16-/m0/s1
InChIKeyDJJSZSIPJSUTQD-BBRMVZONSA-N
XLogP4.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
tert-butyl (2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;(1-methylcyclopropyl)-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]methanone
CID 175924708
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride
CID 175932527
ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate
CID 169115223
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one
CID 175924754
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetamide
CID 169115772
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 142382073

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate (CID 169115328) is tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](c2ccc(F)cc2)CN1C(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The InChIKey is DJJSZSIPJSUTQD-BBRMVZONSA-N. The full InChI is InChI=1S/C21H26F4N2O3/c1-13-11-27(18(29)30-19(2,3)4)16(14-5-7-15(22)8-6-14)12-26(13)17(28)20(9-10-20)21(23,24)25/h5-8,13,16H,9-12H2,1-4H3/t13-,16-/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate has a molecular weight of 430.44 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-(4-fluorophenyl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 169115328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).