methyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate

C19H26F3N3O4 — CID 58308815

IUPACmethyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCC2CCCCN2CC(F)(F)F)ccc1C
InChIInChI=1S/C19H26F3N3O4/c1-13-7-8-15(10-17(13)29-24-18(26)27-3)14(2)23-28-11-16-6-4-5-9-25(16)12-19(20,21)22/h7-8,10,16H,4-6,9,11-12H2,1-3H3,(H,24,26)/b23-14+
InChIKeyIKLBOGMQZRBNNY-OEAKJJBVSA-N
MW417.43 g/mol
LogP3.80
Rot. Bonds7

About methyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate

methyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate (PubChem CID 58308815) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is methyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate
PubChem CID58308815
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Namemethyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCC2CCCCN2CC(F)(F)F)ccc1C
InChIInChI=1S/C19H26F3N3O4/c1-13-7-8-15(10-17(13)29-24-18(26)27-3)14(2)23-28-11-16-6-4-5-9-25(16)12-19(20,21)22/h7-8,10,16H,4-6,9,11-12H2,1-3H3,(H,24,26)/b23-14+
InChIKeyIKLBOGMQZRBNNY-OEAKJJBVSA-N
XLogP3.80
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate?
The IUPAC name of methyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate (CID 58308815) is methyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate.
What is the SMILES notation for methyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate?
The canonical SMILES for methyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate is COC(=O)NOc1cc(/C(C)=N/OCC2CCCCN2CC(F)(F)F)ccc1C.
What is the InChIKey of methyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate?
The InChIKey is IKLBOGMQZRBNNY-OEAKJJBVSA-N. The full InChI is InChI=1S/C19H26F3N3O4/c1-13-7-8-15(10-17(13)29-24-18(26)27-3)14(2)23-28-11-16-6-4-5-9-25(16)12-19(20,21)22/h7-8,10,16H,4-6,9,11-12H2,1-3H3,(H,24,26)/b23-14+.
What are the key properties of methyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate?
methyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate has a molecular weight of 417.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-methyl-5-[(E)-C-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methoxy]carbonimidoyl]phenoxy]carbamate is sourced from PubChem (CID 58308815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).