tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate

C24H35F3N2O5 — CID 68853608

IUPACtert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(C2=CC=CC(OC(F)(F)F)C2)C2(O)CCCCC2)CC1
InChIInChI=1S/C24H35F3N2O5/c1-22(2,3)34-21(31)29-14-12-28(13-15-29)20(30)19(23(32)10-5-4-6-11-23)17-8-7-9-18(16-17)33-24(25,26)27/h7-9,18-19,32H,4-6,10-16H2,1-3H3
InChIKeyRISKIIRUHLCBMC-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 68853608) has the molecular formula C24H35F3N2O5 and a molecular weight of 488.55 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID68853608
Molecular FormulaC24H35F3N2O5
Molecular Weight488.55 g/mol
Exact Mass488.25
IUPAC Nametert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(C2=CC=CC(OC(F)(F)F)C2)C2(O)CCCCC2)CC1
InChIInChI=1S/C24H35F3N2O5/c1-22(2,3)34-21(31)29-14-12-28(13-15-29)20(30)19(23(32)10-5-4-6-11-23)17-8-7-9-18(16-17)33-24(25,26)27/h7-9,18-19,32H,4-6,10-16H2,1-3H3
InChIKeyRISKIIRUHLCBMC-UHFFFAOYSA-N
XLogP4.17
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(4-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68853407
tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68861742
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate
CID 68855673
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate
CID 68853314
tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
CID 68862687
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-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68854741
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 4-[(1-hydroxycyclohexyl)methyl]piperazine-1-carboxylate
CID 115750820
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate
CID 68854054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate (CID 68853608) is tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(C2=CC=CC(OC(F)(F)F)C2)C2(O)CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is RISKIIRUHLCBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N2O5/c1-22(2,3)34-21(31)29-14-12-28(13-15-29)20(30)19(23(32)10-5-4-6-11-23)17-8-7-9-18(16-17)33-24(25,26)27/h7-9,18-19,32H,4-6,10-16H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 488.55 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68853608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).