tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate

C20H27F3N2O3 — CID 52746343

IUPACtert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate
SMILESC[C@@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N2O3/c1-14(15-5-7-16(8-6-15)20(21,22)23)13-17(26)24-9-11-25(12-10-24)18(27)28-19(2,3)4/h5-8,14H,9-13H2,1-4H3/t14-/m0/s1
InChIKeyWRUJFHMMEZLXCG-AWEZNQCLSA-N
MW400.44 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate

tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate (PubChem CID 52746343) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate
PubChem CID52746343
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Nametert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate
SMILESC[C@@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N2O3/c1-14(15-5-7-16(8-6-15)20(21,22)23)13-17(26)24-9-11-25(12-10-24)18(27)28-19(2,3)4/h5-8,14H,9-13H2,1-4H3/t14-/m0/s1
InChIKeyWRUJFHMMEZLXCG-AWEZNQCLSA-N
XLogP4.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-(3-phenylpropanoyl)piperazine-1-carboxylate
CID 892301
1-(4-Pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 18456182
1-(4-Pentan-3-ylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 49860499
Ethyl 4-[(4-methylphenyl)acetyl]piperazine-1-carboxylate
CID 894934
Ethyl 4-(2-phenylbutanoyl)piperazine-1-carboxylate
CID 2922317
1-Piperazinecarboxylic acid, 4-(diphenylacetyl)-, ethyl ester
CID 2925136
tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate
CID 46231249
Tert-butyl 4-(1-(2-(3-fluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53317210
Tert-butyl 4-(1-(2-(2-fluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53318501
Tert-butyl 4-(1-(2-(2,6-difluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53321124
Tert-butyl 4-(1-(2-(2,5-difluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53322450
Tert-butyl 4-(1-(2-(2,3-difluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53323811

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate (CID 52746343) is tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate is C[C@@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate?
The InChIKey is WRUJFHMMEZLXCG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-14(15-5-7-16(8-6-15)20(21,22)23)13-17(26)24-9-11-25(12-10-24)18(27)28-19(2,3)4/h5-8,14H,9-13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 52746343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).