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

C20H26F3IN2O3 — CID 20779471

IUPACtert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCN(CC1(c2ccc(I)cc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)C(F)(F)F
InChIInChI=1S/C20H26F3IN2O3/c1-18(2,3)29-17(28)26-11-9-19(10-12-26,14-5-7-15(24)8-6-14)13-25(4)16(27)20(21,22)23/h5-8H,9-13H2,1-4H3
InChIKeyZTPOMXQYCZXRPK-UHFFFAOYSA-N
MW526.34 g/mol
LogP4.58
Rot. Bonds3

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

tert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 20779471) has the molecular formula C20H26F3IN2O3 and a molecular weight of 526.34 g/mol. Its IUPAC name is tert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
PubChem CID20779471
Molecular FormulaC20H26F3IN2O3
Molecular Weight526.34 g/mol
Exact Mass526.09
IUPAC Nametert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCN(CC1(c2ccc(I)cc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)C(F)(F)F
InChIInChI=1S/C20H26F3IN2O3/c1-18(2,3)29-17(28)26-11-9-19(10-12-26,14-5-7-15(24)8-6-14)13-25(4)16(27)20(21,22)23/h5-8H,9-13H2,1-4H3
InChIKeyZTPOMXQYCZXRPK-UHFFFAOYSA-N
XLogP4.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.34
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (CID 20779471) is tert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is CN(CC1(c2ccc(I)cc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is ZTPOMXQYCZXRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3IN2O3/c1-18(2,3)29-17(28)26-11-9-19(10-12-26,14-5-7-15(24)8-6-14)13-25(4)16(27)20(21,22)23/h5-8H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 526.34 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-iodophenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 20779471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).