[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate

C24H20F3N3O5 — CID 18682036

IUPAC[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate
SMILESCO/N=C(/c1ccc(NC(=O)c2nccc(OC)c2OC(C)=O)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N3O5/c1-14(31)35-22-19(33-2)11-12-28-21(22)23(32)29-18-9-7-15(8-10-18)20(30-34-3)16-5-4-6-17(13-16)24(25,26)27/h4-13H,1-3H3,(H,29,32)/b30-20-
InChIKeyHVZPKFUGRFULJH-COEJQBHMSA-N
MW487.43 g/mol
LogP4.69
Rot. Bonds7

About [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate

[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate (PubChem CID 18682036) has the molecular formula C24H20F3N3O5 and a molecular weight of 487.43 g/mol. Its IUPAC name is [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate
PubChem CID18682036
Molecular FormulaC24H20F3N3O5
Molecular Weight487.43 g/mol
Exact Mass487.14
IUPAC Name[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate
SMILESCO/N=C(/c1ccc(NC(=O)c2nccc(OC)c2OC(C)=O)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N3O5/c1-14(31)35-22-19(33-2)11-12-28-21(22)23(32)29-18-9-7-15(8-10-18)20(30-34-3)16-5-4-6-17(13-16)24(25,26)27/h4-13H,1-3H3,(H,29,32)/b30-20-
InChIKeyHVZPKFUGRFULJH-COEJQBHMSA-N
XLogP4.69
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate?
The IUPAC name of [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate (CID 18682036) is [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate.
What is the SMILES notation for [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate?
The canonical SMILES for [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate is CO/N=C(/c1ccc(NC(=O)c2nccc(OC)c2OC(C)=O)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate?
The InChIKey is HVZPKFUGRFULJH-COEJQBHMSA-N. The full InChI is InChI=1S/C24H20F3N3O5/c1-14(31)35-22-19(33-2)11-12-28-21(22)23(32)29-18-9-7-15(8-10-18)20(30-34-3)16-5-4-6-17(13-16)24(25,26)27/h4-13H,1-3H3,(H,29,32)/b30-20-.
What are the key properties of [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate?
[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate has a molecular weight of 487.43 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] acetate is sourced from PubChem (CID 18682036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).