tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate

C20H26ClF3N2O3 — CID 89125694

IUPACtert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CNC(=O)C(F)(F)F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H26ClF3N2O3/c1-19(2,3)29-18(28)26-10-8-14(9-11-26)16(12-25-17(27)20(22,23)24)13-4-6-15(21)7-5-13/h4-7,14,16H,8-12H2,1-3H3,(H,25,27)
InChIKeyTVIZFFNZAQPUNE-UHFFFAOYSA-N
MW434.89 g/mol
LogP4.75
Rot. Bonds4

About tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 89125694) has the molecular formula C20H26ClF3N2O3 and a molecular weight of 434.89 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate
PubChem CID89125694
Molecular FormulaC20H26ClF3N2O3
Molecular Weight434.89 g/mol
Exact Mass434.16
IUPAC Nametert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CNC(=O)C(F)(F)F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H26ClF3N2O3/c1-19(2,3)29-18(28)26-10-8-14(9-11-26)16(12-25-17(27)20(22,23)24)13-4-6-15(21)7-5-13/h4-7,14,16H,8-12H2,1-3H3,(H,25,27)
InChIKeyTVIZFFNZAQPUNE-UHFFFAOYSA-N
XLogP4.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-(4-Chlorophenyl)ethyl)-1-piperidinecarboxylic acid 2-(methylamino)-2-oxoethyl ester
CID 44589122
N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-3,3,3-trifluoro-N-methylpropanamide
CID 23723989
(E)-N-(4-(4-(4-chlorophenyl)piperidin-1-yl)butyl)-3-(3,4,5-trifluorophenyl)acrylamide
CID 44444001
1-[4-[2-[4-(4-Chloro-2-fluorophenyl)cyclohexyl]ethylamino]piperidin-1-yl]ethanone
CID 153338468
4-(4-Chloro-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 27281794
1-[2-(4-chlorophenyl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49721873
tert-butyl (3R)-3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 124249080
Tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 131874718
tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate
CID 154707015
2-(4-acetylpiperazin-1-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 4826058
N-[2-(4-chlorophenyl)ethyl]-4-(3,5-dimethylpiperidin-1-yl)-4-oxobutanamide
CID 4025894
tert-butyl N-[(E)-2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate
CID 13320144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate (CID 89125694) is tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CNC(=O)C(F)(F)F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is TVIZFFNZAQPUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N2O3/c1-19(2,3)29-18(28)26-10-8-14(9-11-26)16(12-25-17(27)20(22,23)24)13-4-6-15(21)7-5-13/h4-7,14,16H,8-12H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 434.89 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 89125694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).