tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate

C20H26BrF3N2O3 — CID 163259849

IUPACtert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C20H26BrF3N2O3/c1-19(2,3)29-18(28)26-11-9-14(10-12-26)17(27)25(4)16(20(22,23)24)13-5-7-15(21)8-6-13/h5-8,14,16H,9-12H2,1-4H3/t16-/m0/s1
InChIKeyXKEONHPJCBXSKB-INIZCTEOSA-N
MW479.34 g/mol
LogP5.16
Rot. Bonds3

About tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 163259849) has the molecular formula C20H26BrF3N2O3 and a molecular weight of 479.34 g/mol. Its IUPAC name is tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate
PubChem CID163259849
Molecular FormulaC20H26BrF3N2O3
Molecular Weight479.34 g/mol
Exact Mass478.11
IUPAC Nametert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C20H26BrF3N2O3/c1-19(2,3)29-18(28)26-11-9-14(10-12-26)17(27)25(4)16(20(22,23)24)13-5-7-15(21)8-6-13/h5-8,14,16H,9-12H2,1-4H3/t16-/m0/s1
InChIKeyXKEONHPJCBXSKB-INIZCTEOSA-N
XLogP5.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate (CID 163259849) is tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate is CN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is XKEONHPJCBXSKB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26BrF3N2O3/c1-19(2,3)29-18(28)26-11-9-14(10-12-26)17(27)25(4)16(20(22,23)24)13-5-7-15(21)8-6-13/h5-8,14,16H,9-12H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 479.34 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 163259849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).