methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate

C21H19F6N3O4 — CID 25023682

IUPACmethyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILESCNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O4/c1-28-18(31)17(29-33-3)16-7-5-4-6-12(16)11-34-30-19(32-2)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h4-10H,11H2,1-3H3,(H,28,31)/b29-17+,30-19-
InChIKeyGQFKAWXTAMCRRU-FBIXZBMBSA-N
MW491.39 g/mol
LogP4.35
Rot. Bonds7

About methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate

methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate (PubChem CID 25023682) has the molecular formula C21H19F6N3O4 and a molecular weight of 491.39 g/mol. Its IUPAC name is methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Namemethyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate
PubChem CID25023682
Molecular FormulaC21H19F6N3O4
Molecular Weight491.39 g/mol
Exact Mass491.13
IUPAC Namemethyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILESCNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O4/c1-28-18(31)17(29-33-3)16-7-5-4-6-12(16)11-34-30-19(32-2)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h4-10H,11H2,1-3H3,(H,28,31)/b29-17+,30-19-
InChIKeyGQFKAWXTAMCRRU-FBIXZBMBSA-N
XLogP4.35
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate?
The IUPAC name of methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate (CID 25023682) is methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate is CNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate?
The InChIKey is GQFKAWXTAMCRRU-FBIXZBMBSA-N. The full InChI is InChI=1S/C21H19F6N3O4/c1-28-18(31)17(29-33-3)16-7-5-4-6-12(16)11-34-30-19(32-2)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h4-10H,11H2,1-3H3,(H,28,31)/b29-17+,30-19-.
What are the key properties of methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate?
methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate has a molecular weight of 491.39 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 25023682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).