tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate

C26H39F3N2O2 — CID 68902335

IUPACtert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCC(Cc3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C26H39F3N2O2/c1-25(2,3)33-24(32)30-23-9-7-19(8-10-23)11-14-31-15-12-20(13-16-31)17-21-5-4-6-22(18-21)26(27,28)29/h4-6,18-20,23H,7-17H2,1-3H3,(H,30,32)
InChIKeyVEHAIBUBGDOIBL-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.43
Rot. Bonds6

About tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate

tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate (PubChem CID 68902335) has the molecular formula C26H39F3N2O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate
PubChem CID68902335
Molecular FormulaC26H39F3N2O2
Molecular Weight468.60 g/mol
Exact Mass468.30
IUPAC Nametert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCC(Cc3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C26H39F3N2O2/c1-25(2,3)33-24(32)30-23-9-7-19(8-10-23)11-14-31-15-12-20(13-16-31)17-21-5-4-6-22(18-21)26(27,28)29/h4-6,18-20,23H,7-17H2,1-3H3,(H,30,32)
InChIKeyVEHAIBUBGDOIBL-UHFFFAOYSA-N
XLogP6.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
CID 67054720
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl N-[4-[2-[4-(2,5-dichlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 66627799
tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 170855026
tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 158272872
tert-butyl N-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 55921514
tert-butyl N-[4-[2-[4-(2,4-dichlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 66628199
2-cyano-2-methyl-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanamide
CID 24781656
tert-butyl N-[3-[(3-fluorophenyl)methyl]cyclobutyl]carbamate
CID 167553603
tert-butyl N-[4-(3-ethylanilino)cyclohexyl]carbamate
CID 103715367
2-ethoxy-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride
CID 161309199
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate (CID 68902335) is tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CCN2CCC(Cc3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is VEHAIBUBGDOIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3N2O2/c1-25(2,3)33-24(32)30-23-9-7-19(8-10-23)11-14-31-15-12-20(13-16-31)17-21-5-4-6-22(18-21)26(27,28)29/h4-6,18-20,23H,7-17H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 468.60 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 68902335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).