tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate

C26H33F3N2O2 — CID 23081284

IUPACtert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(C(F)(F)F)cc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33F3N2O2/c1-25(2,3)33-24(32)31(18-13-20-9-11-22(12-10-20)26(27,28)29)23-14-16-30(17-15-23)19-21-7-5-4-6-8-21/h4-12,23H,13-19H2,1-3H3
InChIKeyOMEXBCNKDLFQLU-UHFFFAOYSA-N
MW462.56 g/mol
LogP6.15
Rot. Bonds6

About tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 23081284) has the molecular formula C26H33F3N2O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID23081284
Molecular FormulaC26H33F3N2O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Nametert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(C(F)(F)F)cc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33F3N2O2/c1-25(2,3)33-24(32)31(18-13-20-9-11-22(12-10-20)26(27,28)29)23-14-16-30(17-15-23)19-21-7-5-4-6-8-21/h4-12,23H,13-19H2,1-3H3
InChIKeyOMEXBCNKDLFQLU-UHFFFAOYSA-N
XLogP6.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 164851914
N-[(4-methylphenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 168296913
tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate
CID 53324839
tert-butyl N-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propylamino]cyclohexyl]carbamate
CID 145984289
N-[(2,4-difluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 168287828
3-[(S)-1-(4-Trifluoromethyl-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595801
3-[(S)-1-(4-Difluoromethyl-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67995958
tert-Butyl 4-benzyl-2-methylpiperazine-1-carboxylate
CID 15087789
tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate
CID 53323522
N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 53323523
tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,6-diethylpiperidine-1-carboxylate
CID 137659550

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate (CID 23081284) is tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(C(F)(F)F)cc1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is OMEXBCNKDLFQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O2/c1-25(2,3)33-24(32)31(18-13-20-9-11-22(12-10-20)26(27,28)29)23-14-16-30(17-15-23)19-21-7-5-4-6-8-21/h4-12,23H,13-19H2,1-3H3.
What are the key properties of tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 462.56 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 23081284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).