tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate

C22H29F3N2O4 — CID 68862687

IUPACtert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(c2cccc(C(F)(F)F)c2)C2(O)CCC2)CC1
InChIInChI=1S/C22H29F3N2O4/c1-20(2,3)31-19(29)27-12-10-26(11-13-27)18(28)17(21(30)8-5-9-21)15-6-4-7-16(14-15)22(23,24)25/h4,6-7,14,17,30H,5,8-13H2,1-3H3
InChIKeyAUWUKNSXVZIEPN-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate (PubChem CID 68862687) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
PubChem CID68862687
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Nametert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(c2cccc(C(F)(F)F)c2)C2(O)CCC2)CC1
InChIInChI=1S/C22H29F3N2O4/c1-20(2,3)31-19(29)27-12-10-26(11-13-27)18(28)17(21(30)8-5-9-21)15-6-4-7-16(14-15)22(23,24)25/h4,6-7,14,17,30H,5,8-13H2,1-3H3
InChIKeyAUWUKNSXVZIEPN-UHFFFAOYSA-N
XLogP3.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68861742
tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68855864
tert-butyl 4-[2-(4-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68853407
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate
CID 68853314
(2R)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 129386467
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
CID 68853149
tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68854741
4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid
CID 174506052
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate
CID 68855673
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate (CID 68862687) is tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(c2cccc(C(F)(F)F)c2)C2(O)CCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate?
The InChIKey is AUWUKNSXVZIEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O4/c1-20(2,3)31-19(29)27-12-10-26(11-13-27)18(28)17(21(30)8-5-9-21)15-6-4-7-16(14-15)22(23,24)25/h4,6-7,14,17,30H,5,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68862687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).