tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C19H24ClF3N2O3 — CID 91372869

IUPACtert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(=O)NC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H24ClF3N2O3/c1-12(26)24-18(13-5-6-15(20)14(11-13)19(21,22)23)7-9-25(10-8-18)16(27)28-17(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,24,26)
InChIKeyZJUBMGLEASSAJI-UHFFFAOYSA-N
MW420.86 g/mol
LogP4.72
Rot. Bonds2

About tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 91372869) has the molecular formula C19H24ClF3N2O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID91372869
Molecular FormulaC19H24ClF3N2O3
Molecular Weight420.86 g/mol
Exact Mass420.14
IUPAC Nametert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(=O)NC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H24ClF3N2O3/c1-12(26)24-18(13-5-6-15(20)14(11-13)19(21,22)23)7-9-25(10-8-18)16(27)28-17(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,24,26)
InChIKeyZJUBMGLEASSAJI-UHFFFAOYSA-N
XLogP4.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

US10030020, Example 124
CID 132114511
US10030020, Example 184
CID 132114537
tert-butyl N-(2-amino-1-(4-chloro-3-(trifluoromethyl)phenyl)ethyl)carbamate
CID 146081154
Tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate
CID 122207166
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 1-(2-chloro-6-fluorobenzyl)piperidin-4-ylcarbamate
CID 2796147
1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-3-carboxamide
CID 132467998
tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11539377
N-[1-benzyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 17967027
4-Acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 17967051
Tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate
CID 25009818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 91372869) is tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(=O)NC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is ZJUBMGLEASSAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF3N2O3/c1-12(26)24-18(13-5-6-15(20)14(11-13)19(21,22)23)7-9-25(10-8-18)16(27)28-17(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 420.86 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 91372869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).