tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C19H23Cl2F3N2O3 — CID 86631291

IUPACtert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCN(C(=O)C(F)(F)F)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2F3N2O3/c1-18(2,3)29-17(28)26-8-7-15(25(4)16(27)19(22,23)24)12(10-26)11-5-6-13(20)14(21)9-11/h5-6,9,12,15H,7-8,10H2,1-4H3/t12-,15+/m0/s1
InChIKeyKXJSRRXIJOUOPC-SWLSCSKDSA-N
MW455.30 g/mol
LogP5.11
Rot. Bonds2

About tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 86631291) has the molecular formula C19H23Cl2F3N2O3 and a molecular weight of 455.30 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
PubChem CID86631291
Molecular FormulaC19H23Cl2F3N2O3
Molecular Weight455.30 g/mol
Exact Mass454.10
IUPAC Nametert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCN(C(=O)C(F)(F)F)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2F3N2O3/c1-18(2,3)29-17(28)26-8-7-15(25(4)16(27)19(22,23)24)12(10-26)11-5-6-13(20)14(21)9-11/h5-6,9,12,15H,7-8,10H2,1-4H3/t12-,15+/m0/s1
InChIKeyKXJSRRXIJOUOPC-SWLSCSKDSA-N
XLogP5.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.30
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 86631291) is tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is CN(C(=O)C(F)(F)F)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is KXJSRRXIJOUOPC-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H23Cl2F3N2O3/c1-18(2,3)29-17(28)26-8-7-15(25(4)16(27)19(22,23)24)12(10-26)11-5-6-13(20)14(21)9-11/h5-6,9,12,15H,7-8,10H2,1-4H3/t12-,15+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 455.30 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 86631291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).